Cephalexin monohydrate

C₁₆H₁₉N₃O₅SCAS 23325-78-2365.40 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Primary amine Sulfide

Properties

Molecular formula: C₁₆H₁₉N₃O₅S
Molar mass: 365.40 g/mol
Exact mass: 365.1045 Da
logP: 0.46Crippen estimate
Polar surface area: 147.7 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 4
Stereocentres: R, R, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed20% of notifiers
H317 May cause an allergic skin reaction90% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled80% of notifiers
H341 Suspected of causing genetic defects10% of notifiers

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P318, P321, P330, P333+P317, P342+P316, P362+P364, P403, P405, P501

Identifiers

CAS number

23325-78-2

SMILES

CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1.O

InChIKey

AVGYWQBCYZHHPN-CYJZLJNKSA-N

InChI

InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-, hydrate (1:1), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-(2-amino-2-phenylacetamido)-3-methyl-8-oxo-, monohydrate, D-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)amino]-3-methyl-8-oxo-, monohydrate, [6R-[6α,7β(R*)]]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-aminophenylacetyl]amino]-3-methyl-8-oxo-, monohydrate, (6R,7R)-
Purilex
Lexine
Rivalexin
Pharmexin
Cephalexin asia

Work with Cephalexin monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cephalexin15686-71-2Anhydrous

Similar compounds

Cefadroxil monohydrate66592-87-884 % similar Cefadroxil50370-12-279 % similar Cefaclor monohydrate70356-03-578 % similar Cefaclor53994-73-373 % similar Cefprozil92665-29-760 % similar Cephradine38821-53-356 % similar Cefatrizine51627-14-653 % similar 7-Aminodeacetoxycephalosporanic acid22252-43-352 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Amoxicillin26787-78-0 Biotinyl-4-nitrophenyl ester33755-53-2 Cefroxadine51762-05-1 Amoxicillin piperazine-2,5-dione94659-47-9

Elsewhere

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