4-chloro-N-(2-hydroxyethyl)benzamide

• ChemBase ID: 5710
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O=C(NCCO)c1ccc(Cl)cc1
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)
• InChIKey: GBARCMIFTACERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 4-chloro-N-(2-hydroxyethyl)benzamide
• Synonyms: N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE

Database IDs

• PubChem SID: 160969137; 99444553
• PubChem CID: 233979

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.662887
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9615047
• LogD (pH = 7.4): 0.9615048
• Log P: 0.9615048
• Molar Refractivity: 51.1302 cm^3
• Polarizability: 19.380259 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.05
• LOG S: -2.15
• Solubility (Water): 1.40e+00 g/l

DETAILS

DrugBank - DB08082

Drug information: experimental