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103980-44-5

Basic Information
CAS No.: 103980-44-5
Name: Ceftiofur hydrochloride
Molecular Structure:
Molecular Structure of 103980-44-5 (Ceftiofur hydrochloride)
Formula: C19H18ClN5O7S3
Molecular Weight: 560.02
Synonyms: Ceftiofur Hydrochloride [USAN];5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo, monohydrochloride, (6R,7R);(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-(mercaptomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7(sup 2)-(Z)-(O-methyloxime), 2-furoate (ester), monohydrochloride ; 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo-, monohydrochloride, (6R-(6alpha,7beta(Z)))-;
EINECS: 600-507-2
Density:
Melting Point: >190°C (dec.)
Boiling Point: 814.1 °C at 760 mmHg
Flash Point: 446.1 °C
Solubility:
Appearance: Off-white solid
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 256.26000
LogP: 2.69300
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Specification

The Ceftiofur hydrochloride with CAS registry number of 103980-44-5 is also known as 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo, monohydrochloride, (6R,7R). The IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride. It belongs to product categories of Cephalosporins Antibiotics; Intermediates & Fine Chemicals; Pharmaceuticals. In addition, the formula is C19H18ClN5O7S3 and the molecular weight is 560.02. This chemical is a off-white solid that can be used as an antibacterial.

Physical properties about Ceftiofur hydrochloride are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 12; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 213.69Å2; (7)Flash Point: 446.1 °C; (8)Enthalpy of Vaporization: 124.07 kJ/mol; (9)Boiling Point: 814.1 °C at 760 mmHg; (10)Vapour Pressure: 5.14E-28 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)C(=N\OC)/c3nc(sc3)N)CSC(=O)c4occc4)C(=O)O.Cl
2. InChI: InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;/t12-,16-;/m1./s1
3. InChIKey: KEQFDTJEEQKVLM-JUODUXDSBU
4. Std. InChI: InChI=1S/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;/t12-,16-;/m1./s1
5. Std. InChIKey: KEQFDTJEEQKVLM-JUODUXDSSA-N

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