3-amino-N-cyclopropylbenzamide

• ChemBase ID: 123801
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C(=O)(NC1CC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C10H12N2O/c11-8-3-1-2-7(6-8)10(13)12-9-4-5-9/h1-3,6,9H,4-5,11H2,(H,12,13)
• InChIKey: XTQFXSVIFJUEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclopropylbenzamide
• IUPAC Traditional name: 3-amino-N-cyclopropylbenzamide
• Synonyms: 3-amino-N-cyclopropylbenzamide

Database IDs

• MDL Number: MFCD07355824
• PubChem SID: 162218154
• PubChem CID: 7064053

CALCULATED PROPERTIES

• Acid pKa: 15.236967
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6817824
• LogD (pH = 7.4): 0.68417025
• Log P: 0.68420076
• Molar Refractivity: 51.9447 cm^3
• Polarizability: 19.094917 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.308

Product Information

• Purity: 95%