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

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Name

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

EINECS 244-870-1
CAS No. 22252-43-3 Density 1.59 g/cm3
Solubility Melting Point 234°C (dec.)
Formula C8H10N2O3S Boiling Point 517.6 °C at 760 mmHg
Molecular Weight 214.24 Flash Point 266.8 °C
Transport Information Appearance off-white powder
Safety 36-26 Risk Codes 20/21/22-42/43-36/37/38
Molecular Structure Molecular Structure of 22252-43-3 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-3-methyl-8-oxo-, (6R,7R)-) Hazard Symbols HarmfulXn
Synonyms

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-3-methyl-8-oxo- (7CI,8CI);3-Methyl-7-amino-D3-cephem-4-carboxylic acid;3-Methyl-7-aminoceph-3-em-4-carboxylic acid;7-ADCA;7-Amino-3-desacetoxycephalosporanicacid;7-Amino-3-methyl-D3-cephem-4-carboxylicacid;7-Aminodeacetoxycephalosporanic acid;Deacetoxycephalosporanic acid;

 

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

The 7-Aminodesacetoxycephalosporanic acid, with the CAS registry number 22252-43-3, has the IUPAC name of 7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. For being a kind of white to yellowish crystalline powder, it is incompatible with strong oxidizing agents. And its product categories are including Various Metabolites and Impurities; Antibiotics for Research and Experimental Use; beta-Lactams (Antibiotics for Research and Experimental Use); Biochemistry; Intermediates & Fine Chemicals; Metabolites & Impurities. As to its usage, it is usually applied as the pharmaceutic intermediate, such as the metabolite of Cephalexin.

The physical properties of this chemical are as follows: (1)ACD/LogP: -0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.13; (4)ACD/LogD (pH 7.4): -4.41; (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: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 75.15; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 51.69 cm3; (15)Molar Volume: 134 cm3; (16)Polarizability: 20.49 ×10-24 cm3; (17)Surface Tension: 81.7 dyne/cm; (18)Density: 1.59 g/cm3; (19)Flash Point: 266.8 °C; (20)Enthalpy of Vaporization: 86.44 kJ/mol; (21)Boiling Point: 517.6 °C at 760 mmHg; (22)Vapour Pressure: 4.18E-12 mmHg at 25°C; (23)Exact Mass: 214.041213; (24)MonoIsotopic Mass: 214.041213; (25)Topological Polar Surface Area: 109; (26)Heavy Atom Count: 14; (27)Complexity: 353.

When you are dealing with this chemical, you should be careful. For being a kind of harmful chemical, it may cause damage to health. This chemical is irritating to eyes, respiratory system and skin and may cause sensitization by inhalation and skin contact. If by inhalation, in contact with skin and if swallowed, it will harmful. Therefore, you should wear suitable protective clothing. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: CC1=C(N2C(C(C2=O)N)SC1)C(=O)O
(2)InChI: InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)
(3)InChIKey: NVIAYEIXYQCDAN-UHFFFAOYSA-N 

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