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7-Amino-3-methoxy-3-cephem-4-carboxylic acid

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Name

7-Amino-3-methoxy-3-cephem-4-carboxylic acid

EINECS 1592732-453-0
CAS No. 51803-38-4 Density 1.64 g/cm3
PSA 118.16000 LogP -0.19040
Solubility N/A Melting Point N/A
Formula C8H10N2O4S Boiling Point 552.8 °C at 760 mmHg
Molecular Weight 230.244 Flash Point 288.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 51803-38-4 (7-Amino-3-methoxy-3-cephem-4-carboxylic acid) Hazard Symbols N/A
Synonyms

7-Amino-3-methoxy-3-cephem-4-carboxylicacid;7-Amino-3-methoxycephalosporanic acid;7b-Amino-3-methoxy-3-cephem-4-carboxylic acid;

Article Data 1

7-Amino-3-methoxy-3-cephem-4-carboxylic acid Specification

This chemical is called 7-Amino-3-methoxy-3-cephem-4-carboxylic acid, and its systematic name is 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methoxy-8-oxo-, (6R)-. With the molecular formula of C8H10N2O4S, its molecular weight is 230.24. The CAS registry number of this chemical is 51803-38-4, and its product category is Organic Acids.

Other characteristics of the 7-Amino-3-methoxy-3-cephem-4-carboxylic acid can be summarised as followings: (1)# of Rule of 5 Violations: 0 ; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 118.16 Å2; (10)Index of Refraction: 1.686; (11)Molar Refractivity: 53.43 cm3; (12)Molar Volume: 140.3 cm3; (13)Polarizability: 21.18×10-24cm3; (14)Surface Tension: 82.9 dyne/cm; (15)Density: 1.64 g/cm3; (16)Flash Point: 288.1 °C; (17)Enthalpy of Vaporization: 91.13 kJ/mol; (18)Boiling Point: 552.8 °C at 760 mmHg; (19)Vapour Pressure: 1.12E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: COC1=C(N2[C@@H](C(C2=O)N)SC1)C(=O)O
2.InChI: InChI=1/C8H10N2O4S/c1-14-3-2-15-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4?,7-/m1/s1
3.InChIKey: DPUJHFCZDZYLRW-HWZXHQHMBX

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