N-(4-amino-2-chlorophenyl)cyclopropanecarboxamide

• ChemBase ID: 45476
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: C(=O)(Nc1c(cc(N)cc1)Cl)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cc1Cl)N
• InChI: InChI=1S/C10H11ClN2O/c11-8-5-7(12)3-4-9(8)13-10(14)6-1-2-6/h3-6H,1-2,12H2,(H,13,14)
• InChIKey: FVRSZVBRTBGQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chlorophenyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(4-amino-2-chlorophenyl)cyclopropanecarboxamide
• Synonyms: N-(4-Amino-2-chlorophenyl)cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD09050579
• PubChem SID: 162050239
• PubChem CID: 16778105

CALCULATED PROPERTIES

• Acid pKa: 13.509473
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7630213
• LogD (pH = 7.4): 1.7658348
• Log P: 1.7658712
• Molar Refractivity: 57.8254 cm^3
• Polarizability: 21.20295 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false