Cefaclor monohydrate

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.