CAS No.37539-03-0,7-Amino-3-(1,2,3-triazol-4-ylthio)methyl cephalosporanic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	37539-03-0
Name:	7-Amino-3-(1,2,3-triazol-4-ylthio)methyl cephalosporanic acid
Article Data:	13

Formula:	C₁₀H₁₁N₅O₃S₂
Molecular Weight:	313.361
Synonyms:	5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-, (6R-trans)-;1H-1,2,3-Triazole, 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidderiv.;7-Amino-3-(1,2,3-triazol-5-ylthiomethyl)-3-cephem-4-carboxylic acid;
EINECS:	253-547-4
Density:	1.8g/cm³
Boiling Point:	723.3 °C at 760 mmHg
Flash Point:	391.2 °C
PSA:	175.80000
LogP:	0.11610

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Specification

The 7-Amino-3-(1,2,3-triazol-4-ylthio)methyl cephalosporanic acid, with CAS registry number 37539-03-0, belongs to the following product categorie: Organic acids. It has the systematic name of (7R)-7-amino-8-oxo-3-[(1H-1,2,3-triazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. What's more, its EINECS is 253-547-4.

Physical properties about this chemical are: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 8; (3)#H bond donors: 4; (4)#Freely Rotating Bonds: 5; (5)Polar Surface Area: 175.8 Å²; (6)Index of Refraction: 1.798; (7)Molar Refractivity: 73.94 cm³; (8)Molar Volume: 173.2 cm³; (9)Polarizability: 29.31×10^-24cm³; (10)Surface Tension: 127.3 dyne/cm; (11)Enthalpy of Vaporization: 110.9 kJ/mol; (12)Vapour Pressure: 5.85E-22 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c([nH]nn1)SCC2=C(N3C(C(C3=O)N)SC2)C(=O)O
(2)InChI: InChI=1/C10H11N5O3S2/c11-6-8(16)15-7(10(17)18)4(3-20-9(6)15)2-19-5-1-12-14-13-5/h1,6,9H,2-3,11H2,(H,17,18)(H,12,13,14)/t6-,9?/m1/s1
(3)InChIKey: MLOZJRLUNNFSGD-VJSCVCEBBH
(4)Std. InChI: InChI=1S/C10H11N5O3S2/c11-6-8(16)15-7(10(17)18)4(3-20-9(6)15)2-19-5-1-12-14-13-5/h1,6,9H,2-3,11H2,(H,17,18)(H,12,13,14)/t6-,9?/m1/s1
(5)Std. InChIKey: MLOZJRLUNNFSGD-VJSCVCEBSA-N