Batimastat supplier | CasNO.130370-60-4

Name
Batimastat
EINECS
CAS No. 130370-60-4
Density 1.25 g/cm³
Solubility
Melting Point 236-238°
Formula C₂₃H₃₁N₃O₄S₂
Boiling Point
Molecular Weight 477.64
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Butanediamide,N4-hydroxy-N1-[2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]-,[2R-[1(S*),2R*,3S*]]-;(2S,3R)-5-Methyl-3-[[(aS)-a-(methylcarbamoyl)phenethyl]carbamoyl]-2-[(2-thienylthio)methyl]hexanohydroxamicacid;BB 94;Batimastat;
PSA 161.07000
LogP 4.27030

Batimastat Specification

The Batimastat, with the cas registry number 130370-60-4, has the systematic name of (2R,3S)-N1-[(1S)-1-benzyl-2-(methylamino)-2-oxoethyl]-N4-hydroxy-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide. And the molecular formula of the chemical is C₂₃H₃₁N₃O₄S₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.53; (4)ACD/LogD (pH 7.4): 3.52; (5)ACD/BCF (pH 5.5): 281.46; (6)ACD/BCF (pH 7.4): 275.08; (7)ACD/KOC (pH 5.5): 1971.81; (8)ACD/KOC (pH 7.4): 1927.07; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 123.7 Å²; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 130.56 cm³; (15)Molar Volume: 379.1 cm³; (16)Polarizability: 51.76×10^-24cm³; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.25 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(NC)[C@@H](NC(=O)[C@@H]([C@@H](C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccccc2
(2)InChI: InChI=1/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
(3)InChIKey: XFILPEOLDIKJHX-QYZOEREBBW

Product Name

Batimastat

Batimastat Specification

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