Home >> Chemicals Listing >> hot product list by 5  

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-,(6R,7R)- (61270-71-1)

Identification
Name:5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-,(6R,7R)-
Synonyms:5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-,(6R-trans)-;(6R,7R)-7-amino-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
CAS:61270-71-1
EINECS: 262-682-8
Molecular Formula: C10H12N6O6S3
Molecular Weight: 408.44
InChI: InChI=1/C10H12N6O6S3/c11-5-7(17)16-6(9(18)19)4(1-23-8(5)16)2-24-10-12-13-14-15(10)3-25(20,21)22/h5,8H,1-3,11H2,(H,18,19)(H,20,21,22)/t5-,8-/m1/s1
Molecular Structure: (C10H12N6O6S3) 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol...
Properties
Density:2.28 g/cm3
Refractive index:1.987
Specification:

The (6R-trans)-7-Amino-8-oxo-3-(((1-(sulphomethyl)-1H-tetrazol-5-yl)thio)methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, with the CAS registry number 61270-71-1 and EINECS registry number 262-682-8, has the systematic name of (6R,7R)-7-amino-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. And the molecular formula of the chemical is C10H12N6O6S3.

The characteristics of this chemical are as followings: (1)ACD/LogP: -2.69; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6.83; (4)ACD/LogD (pH 7.4): -7.42; (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: 12; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 195.8 Å2; (13)Index of Refraction: 1.987; (14)Molar Refractivity: 88.75 cm3; (15)Molar Volume: 179 cm3; (16)Polarizability: 35.18×10-24cm3; (17)Surface Tension: 138 dyne/cm; (18)Density: 2.28 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]2N)CSc3nnnn3CS(=O)(=O)O)C(=O)O
(2)InChI: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2N)CSc3nnnn3CS(=O)(=O)O)C(=O)O
(3)InChIKey: ATMROFNURATUIQ-SVGQVSJJBI

Safety Data
 

Other Product