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L-Cysteine, S-(2-boronoethyl)-

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Name

L-Cysteine, S-(2-boronoethyl)-

EINECS
CAS No. 63107-40-4 Density 1.372 g/cm3
Solubility Melting Point
Formula C5H12BNO4S Boiling Point 451.636 °C at 760 mmHg
Molecular Weight 193.0291 Flash Point 226.941 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 63107-40-4 (L-Cysteine, S-(2-boronoethyl)-) Hazard Symbols
Synonyms

S-(2-Boronoethyl)-L-cysteine;

 

L-Cysteine, S-(2-boronoethyl)- Specification

The L-Cysteine, S-(2-boronoethyl)- is an organic compound with the formula C5H12BNO4S. With the CAS registry number 63107-40-4, its systematic name is S-[2-(dihydroxyboranyl)ethyl]-L-cysteine.

Physical properties of L-Cysteine, S-(2-boronoethyl)-: (1)ACD/LogP: -0.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.549; (13)Molar Refractivity: 44.768 cm3; (14)Molar Volume: 140.68 cm3; (15)Surface Tension: 65.586 dyne/cm; (16)Density: 1.372 g/cm3; (17)Flash Point: 226.941 °C; (18)Enthalpy of Vaporization: 81.996 kJ/mol; (19)Boiling Point: 451.636 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](N)CSCCB(O)O
(2)InChI: InChI=1/C5H12BNO4S/c7-4(5(8)9)3-12-2-1-6(10)11/h4,10-11H,1-3,7H2,(H,8,9)/t4-/m0/s1
(3)InChIKey: OTJHLDXXJHAZTN-BYPYZUCNBC

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