C20H21NO4 1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9CI, ACI)

Basisynformaasje:

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Produkt Detail

Produkt Tags

Fysike eigenskippen

Key Physical Properties	Wearde	Betingst
Molekulêr gewicht	339.39	-
Kookpunt (foarsein)	549,8±40,0 °C	Druk: 760 Torr
Tichtheid (foarsein)	1,318±0,06 g/cm3	Temp: 20 °C; Druk: 760 Torr
pKa (foarsein)	14,53±0,40	Meast soere Temp: 25 °C

Oare nammen en identifiers

Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
Isomere SMILES C(OC(=O)N1[C@H](CO)C[C@@H](O)C1)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI=1S/C20H21NO4/c22-11-13-9-14(23)10-21(13)20(24)25-12-19-17-7-3-1-5-15(17)16- 6-2-4-8-18(16)19/h1-8,13-14,19,22-23H,9-12
H2/t13-,14+/m0/s1
InChI Key
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Oare nammen foar dizze stof
1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethylester, (2S-trans)- (ZCI); 9H-Fluoren-9-ylmethyl (2S, 4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinecarboxylate (ACI); (3R,5S)-N-Fmoc-3-Hydroxypyrrolidine-5-Methanol

Foarsein Eigenskippen

Eigenskippen beskikber

Biologysk

Gemysk

Tichtheid

Lipinski

Struktuer Related

Thermal

Biologysk

Besit	Wearde	Betingst	Boarne
Biokonsintraasjefaktor	49,6	pH 1; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	49,6	pH 2; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	49,6	pH 3; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	49,6	pH 4; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	49,6	pH 5; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	49,6	pH 6; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	49,6	pH 7; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	49,6	pH 8; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	49,6	pH 9; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	49,6	pH 10; Temp: 25 °C	(1) ACD

Gemysk

Besit	Wearde	Betingst	Boarne
Koc	569	pH 1; Temp: 25 °C	(1) ACD
Koc	569	pH 2; Temp: 25 °C	(1) ACD
Koc	569	pH 3; Temp: 25 °C	(1) ACD
Koc	569	pH 4; Temp: 25 °C	(1) ACD
Koc	569	pH 5; Temp: 25 °C	(1) ACD
Koc	569	pH 6; Temp: 25 °C	(1) ACD
Koc	569	pH 7; Temp: 25 °C	(1) ACD
Koc	569	pH 8; Temp: 25 °C	(1) ACD
Koc	569	pH 9; Temp: 25 °C	(1) ACD
Koc	569	pH 10; Temp: 25 °C	(1) ACD

Besit	Wearde	Betingst	Boarne
logD	2.53	pH 1; Temp: 25 °C	(1) ACD
logD	2.53	pH 2; Temp: 25 °C	(1) ACD
logD	2.53	pH 3; Temp: 25 °C	(1) ACD
logD	2.53	pH 4; Temp: 25 °C	(1) ACD
logD	2.53	pH 5; Temp: 25 °C	(1) ACD
logD	2.53	pH 6; Temp: 25 °C	(1) ACD
logD	2.53	pH 7; Temp: 25 °C	(1) ACD
logD	2.53	pH 8; Temp: 25 °C	(1) ACD
logD	2.53	pH 9; Temp: 25 °C	(1) ACD
logD	2.53	pH 10; Temp: 25 °C	(1) ACD
logP	2.534±0.636	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	0,078 g/L	Temp: 25 °C	(1) ACD
Massasolubiliteit	0,078 g/L	pH 1; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,078 g/L	pH 2; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,078 g/L	pH 3; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,078 g/L	pH 4; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,078 g/L	pH 5; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,078 g/L	pH 6; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,078 g/L	pH 7; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,078 g/L	pH 8; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,078 g/L	pH 9; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,078 g/L	pH 10; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,078 g/L	Unbuffered wetter pH 7,00; Temp: 25 °C	(1) ACD
Molêre yntrinsike oplosberens	2,3 x 10-4 mol/L	Temp: 25 °C	(1) ACD
Molêre oplosberens	2,3 x 10-4 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molêre oplosberens	2,3 x 10-4 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molêre oplosberens	2,3 x 10-4 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molêre oplosberens	2,3 x 10-4 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molêre oplosberens	2,3 x 10-4 mol/L	pH 5; Temp: 25 °C	(1) ACD
Molêre oplosberens	2,3 x 10-4 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molêre oplosberens	2,3 x 10-4 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molêre oplosberens	2,3 x 10-4 mol/L	pH 8; Temp: 25 °C	(1) ACD

Besit	Wearde	Betingst	Boarne
Molêre oplosberens	2,3 x 10-4 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molêre oplosberens	2,3 x 10-4 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molêre oplosberens	2,3 x 10-4 mol/L	Unbuffered wetter pH 7,00; Temp: 25 °C	(1) ACD
Molekulêr gewicht	339.39
pKa	14,53±0,40	Meast soere Temp: 25 °C	(1) ACD
pKa	-3,10±0,60	Meast Basic Temp: 25 °C	(1) ACD
Dampdruk	6,35 x 10-13 Torr	Temp: 25 °C	(1) ACD

Tichtheid

Besit	Wearde	Betingst	Boarne
Tichtheid	1,318±0,06 g/cm3	Temp: 20 °C; Druk: 760 Torr	(1) ACD
Molar Volume	257,3±3,0 cm3/mol	Temp: 20 °C; Druk: 760 Torr	(1) ACD

Lipinski

Besit	Wearde	Betingst	Boarne
Frij draaibare obligaasjes	6		(1) ACD
H Aksepteurs	5		(1) ACD
H Donateurs	2		(1) ACD
H Donor / Akseptor Sum	7		(1) ACD
logP	2.534±0.636	Temp: 25 °C	(1) ACD
Molekulêr gewicht	339.39

Struktuer Related

Besit	Wearde	Betingst	Boarne
Polar Surface Area	70,0 A2	(1) ACD

Thermal

Besit	Wearde	Betingst	Boarne
Kookpunt	549,8±40,0 °C	Druk: 760 Torr	(1) ACD
Entalpy fan ferdamping	87,32±3,0 kJ/mol	Druk: 760 Torr	(1) ACD
Flash Point	286,3±27,3 °C		(1) ACD