Basic information
- Name:
KRP-203
- CAS No.:
509088-69-1
- Molecular Structure:
- Formula:
- C24H26ClNO3S.HCl
- Molecular Weight:
- 480.45
- Synonyms:
- 2-Amino-2-(2-(4-(3-benzyloxyphenylthio)-2-chlorophenyl)ethyl)-1,3-propanediol hydrochloride;
- Melting Point:
- 199-200 °C
- Boiling Point:
- 657.1 °C at 760 mmHg
- Flash Point:
- 351.2 °C
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Specification
The KRP-203 with the CAS number 509088-69-1 is also called 2-Amino-2-(2-(4-(3-benzyloxyphenylthio)-2-chlorophenyl)ethyl)-1,3-propanediol hydrochloride. Its molecular formula is C24H26ClNO3S.HCl. This chemical belongs to the following product categories: (1)Intermediates & Fine Chemicals; (2)Pharmaceuticals. It is a novel immunomodulator.
The properties of the chemical are: (1)ACD/LogP: 5.56; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 3.32; (5)ACD/BCF (pH 5.5): 8.43; (6)ACD/BCF (pH 7.4): 56.61; (7)ACD/KOC (pH 5.5): 21.51; (8)ACD/KOC (pH 7.4): 144.44; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 56.23 Å2; (13)Enthalpy of Vaporization: 101.65 kJ/mol; (14)Vapour Pressure: 3.67×10-18 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc3cc(Sc2cc(OCc1ccccc1)ccc2)ccc3CCC(N)(CO)CO.Cl
(2)InChI: InChI=1/C24H26ClNO3S.ClH/c25-23-14-22(10-9-19(23)11-12-24(26,16-27)17-28)30-21-8-4-7-20(13-21)29-15-18-5-2-1-3-6-18;/h1-10,13-14,27-28H,11-12,15-17,26H2;1H
(3)InChIKey: MYIFLDFUXIHOCJ-UHFFFAOYAU