4-(4-aminobutanamido)-2-chlorobenzamide hydrochloride

• ChemBase ID: 282709
• Molecular Formular: C11H15Cl2N3O2
• Molecular Mass: 292.1617
• Monoisotopic Mass: 291.0541321
• SMILES: c1(c(cc(NC(=O)CCCN)cc1)Cl)C(=O)N.Cl
• Canonical SMILES: NCCCC(=O)Nc1ccc(c(c1)Cl)C(=O)N.Cl
• InChI: InChI=1S/C11H14ClN3O2.ClH/c12-9-6-7(3-4-8(9)11(14)17)15-10(16)2-1-5-13;/h3-4,6H,1-2,5,13H2,(H2,14,17)(H,15,16);1H
• InChIKey: JEGFNZHSFRQDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminobutanamido)-2-chlorobenzamide hydrochloride
• IUPAC Traditional name: 4-(4-aminobutanamido)-2-chlorobenzamide hydrochloride
• Synonyms: 4-(4-aminobutanamido)-2-chlorobenzamide hydrochloride

Database IDs

• MDL Number: MFCD20441649
• PubChem SID: 180668240
• PubChem CID: 54595477

CALCULATED PROPERTIES

• Acid pKa: 12.912556
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.751044
• LogD (pH = 7.4): -2.1903737
• Log P: 0.26718524
• Molar Refractivity: 67.6183 cm^3
• Polarizability: 25.188145 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -0.227

Product Information

• Purity: 95%