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Name |
(6R,7R)-7-Amino-3-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
EINECS | 617-352-1 |
CAS No. | 82549-51-7 | Density | 2.02±0.1 g/cm3(Predicted) |
PSA | 152.53000 | LogP | -0.79920 |
Solubility | N/A | Melting Point |
N/A |
Formula | C10H12N6O3S | Boiling Point | 679.073 °C at 760 mmHg |
Molecular Weight | 296.31 | Flash Point | 364.49 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-, (6R-trans)-; |
Article Data | 2 |
(6R,7R)-7-Amino-3-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, with the CAS registry number 82549-51-7, is also named as 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-, (6R,7R)-. This chemical's molecular formula is C10H12N6O3S and molecular weight is 296.31. What's more, its systematic name is (6R,7R)-7-Amino-3-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Physical properties of (6R,7R)-7-Amino-3-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid are: (1)ACD/LogP: -1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.54; (4)ACD/LogD (pH 7.4): -5.46; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 152.53 Å2; (13)Index of Refraction: 1.941; (14)Molar Refractivity: 70.152 cm3; (15)Molar Volume: 146.108 cm3; (16)Polarizability: 27.81×10-24cm3; (17)Surface Tension: 106.8 dyne/cm; (18)Density: 2.028 g/cm3; (19)Flash Point: 364.49 °C; (20)Enthalpy of Vaporization: 104.687 kJ/mol; (21)Boiling Point: 679.073 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1nnn(n1)CC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O
(2)Std. InChI: InChI=1S/C10H12N6O3S/c1-4-12-14-15(13-4)2-5-3-20-9-6(11)8(17)16(9)7(5)10(18)19/h6,9H,2-3,11H2,1H3,(H,18,19)/t6-,9-/m1/s1
(3)Std. InChIKey: KTSKNAZWQDHVKV-HZGVNTEJSA-N