N-(3-aminophenyl)cyclopropanecarboxamide

• ChemBase ID: 22630
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C(=O)(C1CC1)Nc1cc(N)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N
• InChI: InChI=1S/C10H12N2O/c11-8-2-1-3-9(6-8)12-10(13)7-4-5-7/h1-3,6-7H,4-5,11H2,(H,12,13)
• InChIKey: CAPDPGRIQUJAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(3-aminophenyl)cyclopropanecarboxamide
• Synonyms: N-(3-Aminophenyl)cyclopropanecarboxamide

Database IDs

• CAS Number: 879127-21-6
• MDL Number: MFCD08593589
• PubChem SID: 160985937
• PubChem CID: 16228716

CALCULATED PROPERTIES

• Acid pKa: 13.966241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.148875
• LogD (pH = 7.4): 1.1616608
• Log P: 1.1618265
• Molar Refractivity: 53.0206 cm^3
• Polarizability: 19.300465 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.288

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%