4-(3-aminopropanamido)-2-chlorobenzamide

• ChemBase ID: 278518
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: c1(c(cc(NC(=O)CCN)cc1)Cl)C(=O)N
• Canonical SMILES: NCCC(=O)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C10H12ClN3O2/c11-8-5-6(14-9(15)3-4-12)1-2-7(8)10(13)16/h1-2,5H,3-4,12H2,(H2,13,16)(H,14,15)
• InChIKey: STRJVEUSGZXXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropanamido)-2-chlorobenzamide
• IUPAC Traditional name: 4-(3-aminopropanamido)-2-chlorobenzamide
• Synonyms: 4-(3-aminopropanamido)-2-chlorobenzamide

Database IDs

• MDL Number: MFCD12036792
• PubChem SID: 164334428
• PubChem CID: 43714135

CALCULATED PROPERTIES

• Acid pKa: 12.895222
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.955479
• LogD (pH = 7.4): -1.7325653
• Log P: -0.021475952
• Molar Refractivity: 62.8633 cm^3
• Polarizability: 23.359846 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): -0.573

Product Information

• Purity: 95%