N-(3-amino-4-chlorophenyl)butanamide

• ChemBase ID: 21935
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1(cc(NC(=O)CCC)ccc1Cl)N
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C10H13ClN2O/c1-2-3-10(14)13-7-4-5-8(11)9(12)6-7/h4-6H,2-3,12H2,1H3,(H,13,14)
• InChIKey: JKCHAPLJTLRQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)butanamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)butanamide
• Synonyms: N-(3-Amino-4-chlorophenyl)butanamide

Database IDs

• MDL Number: MFCD03723773
• PubChem SID: 160985242
• PubChem CID: 891634

CALCULATED PROPERTIES

• Acid pKa: 14.084413
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1307764
• LogD (pH = 7.4): 2.1311743
• Log P: 2.1311793
• Molar Refractivity: 59.6541 cm^3
• Polarizability: 21.908712 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.062

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%