3-amino-N-(5-chloro-2-methoxyphenyl)propanamide

• ChemBase ID: 286051
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1(NC(=O)CCN)cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)CCN)Cl
• InChI: InChI=1S/C10H13ClN2O2/c1-15-9-3-2-7(11)6-8(9)13-10(14)4-5-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)
• InChIKey: CPNVEYJNXFEPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(5-chloro-2-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-amino-N-(5-chloro-2-methoxyphenyl)propanamide
• Synonyms: 3-amino-N-(5-chloro-2-methoxyphenyl)propanamide

Database IDs

• MDL Number: MFCD09726194
• PubChem SID: 180671582
• PubChem CID: 22692047

CALCULATED PROPERTIES

• Acid pKa: 12.264168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9638073
• LogD (pH = 7.4): -0.7409638
• Log P: 0.97021246
• Molar Refractivity: 60.2481 cm^3
• Polarizability: 22.984818 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 0.992

Product Information

• Purity: 95%