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70356-03-5

Basic Information
CAS No.: 70356-03-5
Name: Cefaclor monohydrate
Article Data: 4
Molecular Structure:
Molecular Structure of 70356-03-5 (Cefaclor monohydrate)
Formula: C15H14ClN3O4S.H2O
Molecular Weight: 367.813
Synonyms: 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[(aminophenylacetyl)amino]-3-chloro-8-oxo-, monohydrate, [6R-[6a,7b(R*)]]-;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-aminophenylacetyl]amino]-3-chloro-8-oxo-, monohydrate, (6R,7R)- (9CI);Cephaclor monohydrate;Cefaclor;
EINECS: 258-909-5
Melting Point: >180oC (dec.)
Boiling Point: 713.4 °C at 760 mmHg
Flash Point: 385.2 °C
Appearance: crystalline solid
Hazard Symbols: Xn,Xi
Risk Codes: 42/43-36
Safety: 22-36/37-45
PSA: 147.26000
LogP: 1.58610
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Specification

The Cefaclor hydrate is an organic compound with the formula C15H14ClN3O4S.H2O. The IUPAC name of this chemical is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate. With the CAS registry number 70356-03-5, it is also named as 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-, (6R,7R)-, hydrate (1:1). The product's categories are Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. Besides, it is , which should be stored in . It belongs to cephalosporins antibiotic medicine, which is mainly used for urinary tract infection and respiratory tract infections.

Physical properties about Cefaclor hydrate are: (1)ACD/LogP: 0.10; (2)ACD/LogD (pH 5.5): -2.42; (3)ACD/LogD (pH 7.4): -3.05; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 95.46 Å2; (12)Flash Point: 385.2 °C; (13)Enthalpy of Vaporization: 109.49 kJ/mol; (14)Boiling Point: 713.4 °C at 760 mmHg; (15)Vapour Pressure: 2.33E-21 mmHg at 25°C.

Preparation: this chemical can be prepared by Phenyl acetic acid hydrochloride salt and azide.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1/C(=C(/Cl)CS[C@@H]1[C@@H]2NC(=O)[C@@H](c3ccccc3)N)C(=O)O.O
(2)InChI: InChI=1/C15H14ClN3O4S.H2O/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);1H2/t9-,10-,14-;/m1./s1
(3)InChIKey: WKJGTOYAEQDNIA-IOOZKYRYBK
(4)Std. InChI: InChI=1S/C15H14ClN3O4S.H2O/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);1H2/t9-,10-,14-;/m1./s1
(5)Std. InChIKey: WKJGTOYAEQDNIA-IOOZKYRYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo oral > 1gm/kg (1000mg/kg) GASTROINTESTINAL: NAUSEA OR VOMITING Postgraduate Medical Journal, Supplement. Vol. 55(Suppl,
monkey LDLo oral > 1gm/kg (1000mg/kg) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" Postgraduate Medical Journal, Supplement. Vol. 55(Suppl,
mouse LD50 intraperitoneal 1227mg/kg (1227mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 637, 1982.
mouse LD50 oral > 20gm/kg (20000mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 637, 1982.
mouse LD50 subcutaneous 4180mg/kg (4180mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 637, 1982.
rat LD50 intraperitoneal 1259mg/kg (1259mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 637, 1982.
rat LD50 oral > 20gm/kg (20000mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 637, 1982.
rat LD50 subcutaneous 4838mg/kg (4838mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 637, 1982.