ChemSpider 2D Image | (6R,7R)-7-({[2-(Aminomethyl)phenyl]acetyl}amino)-8-oxo-3-[(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C21H20N8O4S2

(6R,7R)-7-({[2-(Aminomethyl)phenyl]acetyl}amino)-8-oxo-3-[(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC21H20N8O4S2
  • Average mass512.565 Da
  • Monoisotopic mass512.104919 Da
  • ChemSpider ID166093

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6R,7R)-7-({[2-(Aminomethyl)phenyl]acetyl}amino)-8-oxo-3-[(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-7-({[2-(Aminomethyl)phenyl]acetyl}amino)-8-oxo-3-[(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(tetrazolo[1,5-b]pyridazin-6-ylthio)methyl]-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-7-({2-[2-(aminométhyl)phényl]acétyl}amino)-8-oxo-3-[(tétrazolo[1,5-b]pyridazin-6-ylsulfanyl)méthyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
52727-70-5 [RN]
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-(aminomethyl)phenyl)acetyl)amino)-8-oxo-3-((tetrazolo(1,5-b)pyridazin-6-ylthio)methyl)-, (6R-trans)-
7-(o-Aminomethylphenylacetamido)-3-(tetrazolo(4,5-b)pyridazin-6-ylthiomethyl)-3-cephem-4-carboxylic acid
7-(O-AMINOMETHYLPHENYLACETAMIDO)-3-(TETRAZOLO[4,5-B]PYRIDAZIN-6-YLTHIOMETHYL)-3-CEPHEM- 4-CARBOXYLIC ACID
BB-S 226
BB-S226
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.870
Molar Refractivity: 130.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -2.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 219 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 90.4±7.0 dyne/cm
Molar Volume: 287.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement