5-amino-2-chloro-N-(2-hydroxyethyl)benzamide

• ChemBase ID: 124144
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(C(=O)NCCO)c(ccc(c1)N)Cl
• Canonical SMILES: Nc1cc(C(=O)NCCO)c(cc1)Cl
• InChI: InChI=1S/C9H11ClN2O2/c10-8-2-1-6(11)5-7(8)9(14)12-3-4-13/h1-2,5,13H,3-4,11H2,(H,12,14)
• InChIKey: LBSBJAODAFVTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 5-amino-2-chloro-N-(2-hydroxyethyl)benzamide
• Synonyms: 5-amino-2-chloro-N-(2-hydroxyethyl)benzamide

Database IDs

• PubChem SID: 162218497
• PubChem CID: 43345845

CALCULATED PROPERTIES

• Acid pKa: 13.675057
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.1319884
• LogD (pH = 7.4): 0.13257125
• Log P: 0.13257888
• Molar Refractivity: 55.8306 cm^3
• Polarizability: 20.547071 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true