3-amino-4-chloro-N-(propan-2-yl)benzamide

• ChemBase ID: 260421
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: C(=O)(c1cc(c(cc1)Cl)N)NC(C)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C10H13ClN2O/c1-6(2)13-10(14)7-3-4-8(11)9(12)5-7/h3-6H,12H2,1-2H3,(H,13,14)
• InChIKey: HUSJCHWWMFRTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-amino-4-chloro-N-isopropylbenzamide
• Synonyms: 3-amino-4-chloro-N-isopropylbenzamide; 3-amino-4-chloro-N-(propan-2-yl)benzamide

Database IDs

• CAS Number: 926221-68-3
• MDL Number: MFCD09045086
• PubChem SID: 164316331
• PubChem CID: 16772759

CALCULATED PROPERTIES

• Acid pKa: 14.992806
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5959693
• LogD (pH = 7.4): 1.5960627
• Log P: 1.5960639
• Molar Refractivity: 58.7057 cm^3
• Polarizability: 21.71493 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.534

Product Information

• Purity: 95%