N-(3,4-dichlorophenyl)-3-hydroxyazetidine-1-carboxamide

• ChemBase ID: 286260
• Molecular Formular: C10H10Cl2N2O2
• Molecular Mass: 261.1046
• Monoisotopic Mass: 260.01193293
• SMILES: N1(C(=O)Nc2cc(c(cc2)Cl)Cl)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H10Cl2N2O2/c11-8-2-1-6(3-9(8)12)13-10(16)14-4-7(15)5-14/h1-3,7,15H,4-5H2,(H,13,16)
• InChIKey: VETYULIPJCVCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)-3-hydroxyazetidine-1-carboxamide
• IUPAC Traditional name: N-(3,4-dichlorophenyl)-3-hydroxyazetidine-1-carboxamide
• Synonyms: N-(3,4-dichlorophenyl)-3-hydroxyazetidine-1-carboxamide

Database IDs

• MDL Number: MFCD18266428
• PubChem SID: 180671791
• PubChem CID: 63096630

CALCULATED PROPERTIES

• Acid pKa: 13.095677
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7309922
• LogD (pH = 7.4): 1.7309914
• Log P: 1.7309922
• Molar Refractivity: 62.9942 cm^3
• Polarizability: 23.817795 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.388

Product Information

• Purity: 95%