Ceforanide supplier | CasNO.60925-61-3

Name
Ceforanide
EINECS
CAS No. 60925-61-3
Density 1.79 g/cm³
Solubility
Melting Point >150° (dec)
Formula C₂₀H₂₁N₇O₆S₂
Boiling Point
Molecular Weight 519.562
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[[2-(aminomethyl)phenyl]acetyl]amino]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-,(6R,7R)- (9CI);5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[[2-(aminomethyl)phenyl]acetyl]amino]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-,(6R-trans)-;Antibiotic BL-S 786;BL-S 786;Ceforanide;7-[o-(Aminomethyl)phenylacetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-3-cephem-4-carboxylic Acid;(6R,7R)-7-[2-(a-Amino-o-tolyl)acetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid;(6R,7R)-7-[[2-[2-(Aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Ceforanide (USP);PRECEF;
PSA 244.23000
LogP 0.31890

Ceforanide Specification

The Ceforanide, with the CAS registry number 60925-61-3, has the systematic name of (6R,7R)-7-({[2-(aminomethyl)phenyl]acetyl}amino)-3-({[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. And the molecular formula of the chemical is C₂₀H₂₁N₇O₆S₂.

The characteristics of Ceforanide are as followings: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.89; (4)ACD/LogD (pH 7.4): -2.91; (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: 13; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 190.66 Å²; (13)Index of Refraction: 1.829; (14)Molar Refractivity: 127.3 cm³; (15)Molar Volume: 289.9 cm³; (16)Polarizability: 50.46×10^-24cm³; (17)Surface Tension: 90.6 dyne/cm; (18)Density: 1.79 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)Cc3ccccc3CN)CSc4nnnn4CC(=O)O)C(=O)O
(2)InChI: InChI=1/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1
(3)InChIKey: SLAYUXIURFNXPG-CRAIPNDOBN

Product Name

Ceforanide

Ceforanide Specification

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