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

• ChemBase ID: 260022
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1(C(=O)NC(C)C)c(cc(cc1)Cl)N
• Canonical SMILES: CC(NC(=O)c1ccc(cc1N)Cl)C
• InChI: InChI=1S/C10H13ClN2O/c1-6(2)13-10(14)8-4-3-7(11)5-9(8)12/h3-6H,12H2,1-2H3,(H,13,14)
• InChIKey: DDUFHCYDQKMFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046634
• PubChem SID: 164315932
• PubChem CID: 14274444

CALCULATED PROPERTIES

• Acid pKa: 15.257745
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2459173
• LogD (pH = 7.4): 2.246062
• Log P: 2.246064
• Molar Refractivity: 58.7057 cm^3
• Polarizability: 21.71362 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.134

Product Information

• Purity: 95%