C17h17n5o5 adenosine, N-benzoyl- (7ci, 9Ci, ACI) H333, H303, H302
| Kaai fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 371.35 | - |
| Melting Point (eksperiminteel) | 152 ° C | - |
| Tichtheid (foarsizze) | 1,70 ± 0,1 g / cm3 | Temp: 20 ° C; Parse: 760 Torr |
| PKA (foarsizze) | 7,87 ± 0.43 | Meast Acidic Temp: 25 ° C |
Kanonyske glimkes o = c (nc1 = nc = nc = c1n = cn2c3oc (co) c (o) c3o) c = 4c = cc = cc4
Isomeryske glimkes o [c @ h] 1 [c @ h] (n2c = 3c (n = c2) = c (nc (= cc = c4) n = cn3) o [c @ h] (CO) [C @ h] 1o
Inchi
Inchi = 1s / c17h17n5o5 / c23-6-10-12 (24) 13 (25) 17 (27-10) 22-8-20-11-14 (18-7-19 (11) 22) 21-16 (26-2-16-3 / H1-5.7-8,10,12,17, 23-25H, 6H2, (H, 18,19,272) / t10-, 12-, 13-, 13-, 17- / m1 / s1
Inchi-kaai
Nzdwtkfdauooda-cnemsgbdsa-n
3 oare nammen foar dizze substansje
Benzamide, n- (9-β-D-Ribofuranosyl-9h-Purin-6-6-YL) - (8CI); N-benzoyladenosine (ACI); N6-BenzoyLadenOsine
| Eigenskippen beskikber |
| Thermal |
Thermal
| Besit | Wearde | Betingst | Boarne |
| Melting Point | 152 ° C | (1) ic | |
(1) Gopalakrishnan, Vidhya; Prosedueres - Indian Academy of Sciences, Chemical Sciences, (1989), 101 (5), 401-13, Caplus
Spectra te krijen
1h nmr
13C NMR
Hetero nmr
IR
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Densheid |
| Lipinski |
| Struktuer relatearre |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Bioconcentration Factor | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.83 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.56 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.67 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.68 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.65 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.37 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.16 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| Koc | 12.6 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 48.2 | pH 2; Temp: 25 ° C | (1) ACD |
| Koc | 67.3 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 70,1 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 70,3 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 69.5 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 62,2 | pH 7; Temp: 25 ° C | (1) ACD |
| Koc | 30.5 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 5.54 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 1.22 | pH 10; Temp: 25 ° C | (1) ACD |
| Logd | 0.12 | pH 1; Temp: 25 ° C | (1) ACD |
| Logd | 0,70 | pH 2; Temp: 25 ° C | (1) ACD |
| Logd | 0.85 | pH 3; Temp: 25 ° C | (1) ACD |
| Logd | 0.86 | pH 4; Temp: 25 ° C | (1) ACD |
| Logd | 0,87 | pH 5; Temp: 25 ° C | (1) ACD |
| Logd | 0.86 | pH 6; Temp: 25 ° C | (1) ACD |
| Logd | 0.81 | pH 7; Temp: 25 ° C | (1) ACD |
| Logd | 0,50 | pH 8; Temp: 25 ° C | (1) ACD |
| Logd | -0.24 | pH 9; Temp: 25 ° C | (1) ACD |
| Logd | -0.89 | pH 10; Temp: 25 ° C | (1) ACD |
| Logp | 0.868 ± 0.577 | Temp: 25 ° C | (1) ACD |
| Massa intrinsike oplosmiddel | 0,037 g / l | Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,22 g / l | pH 1; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,056 g / l | pH 2; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0.041 g / l | pH 3; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0.041 g / l | pH 4; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,037 g / l | pH 5; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0.041 g / l | pH 6; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,045 g / l | pH 7; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,089 g / l | pH 8; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,48 g / l | pH 9; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 2.2 g / l | pH 10; Temp: 25 ° C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Massa-oplosberens | 0.041 g / l | Unbuffered water Ph 5.93; Temp: 25 ° C | (1) ACD |
| Molêre yntrinsike oplosmiddel | 1.0 x 10-4 mol / l | Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 5,8 x 10-4 Mol / L | pH 1; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1,5 x 10-4 mol / l | pH 2; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1.1 X 10-4 Mol / L | pH 3; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1.1 X 10-4 Mol / L | pH 4; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1.0 x 10-4 mol / l | pH 5; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1.1 X 10-4 Mol / L | pH 6; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1.2 X 10-4 Mol / L | pH 7; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2.4 x 10-4 mol / l | pH 8; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1.3 x 10-3 mol / l | pH 9; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 6.0 x 10-3 Mol / L | pH 10; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1.1 X 10-4 Mol / L | Unbuffered water Ph 5.93; Temp: 25 ° C | (1) ACD |
| Molekulêr gewicht | 371.35 | ||
| pka | 7,87 ± 0.43 | Meast Acidic Temp: 25 ° C | (1) ACD |
| pka | 1.39 ± 0.10 | Meast basic temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Densheid
| Besit | Wearde | Betingst | Boarne |
| Densheid | 1,70 ± 0,1 g / cm3 | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
| Molar volume | 217.3 ± 7,0 cm3 / Mol | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij rotatbere bonnen | 6 | (1) ACD | |
| H akseptearders | 10 | (1) ACD | |
| H Donors | 4 | (1) ACD | |
| H Donor / akseptearje SUM | 14 | (1) ACD | |
| Logp | 0.868 ± 0.577 | Temp: 25 ° C | (1) ACD |
| Molekulêr gewicht | 371.35 |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Polar oerflak | 143 a2 | (1) ACD | |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra te krijen
1h nmr
13C NMR
| Koade | Gefaarferklearring | Boarne |
| H333 | Kin skealik wêze as ynhaleare | Ekspert Curated |
| H303 | Kin skealik wêze as se swalke | Ekspert Curated |
| H302 | Skealik as swalke | European Chical Agency (Echa) Klassifikaasje en etikettering - Untfangende klassifikaasje en etikettering, European chealifications, Europyske ynventarisaasje - ynventarisaasje - notified klassifikaasje en etiketternijen en etiketternijen |
Regelmjittinglist: Berikke, TCSI
Fertroude bedriuwsynformaasje: Publyk
| Regulatory Synonyms | ||
| Adenosine, N-benzoyl- | Berikke, TCSI | - |
| N- {9 - [(2r, 3r, 4s, 5r) -3,4-dihydroxy-5- (hydroxymelter) oxolan-2-yl] -9h-purin-6-yl} benzamide | BERIKKE | - |
| N6-BenzoyLadenOsine | BERIKKE | - |
Details per lân / Ynternasjonaal en oare listen Lân / Regio ynformaasje beskikber
Gearfetting fan Jeropeeske Uny
Ynventarisaasje status op beriklist fan registrearre stoffen
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Regulatory Listnûmer EC.: 610-251-3
Taiwan gearfetting
Ynventarisaasje status op TCSI Taiwan-regearing ga
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