3-amino-5-chloro-4-methylbenzamide

• ChemBase ID: 123490
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1(c(cc(C(=O)N)cc1Cl)N)C
• Canonical SMILES: NC(=O)c1cc(N)c(c(c1)Cl)C
• InChI: InChI=1S/C8H9ClN2O/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,10H2,1H3,(H2,11,12)
• InChIKey: LFKFQAWTMOHVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloro-4-methylbenzamide
• IUPAC Traditional name: 3-amino-5-chloro-4-methylbenzamide
• Synonyms: 3-amino-5-chloro-4-methylbenzamide

Database IDs

• PubChem SID: 162217843
• PubChem CID: 22393519

CALCULATED PROPERTIES

• Acid pKa: 14.537273
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1121275
• LogD (pH = 7.4): 1.1124225
• Log P: 1.1124263
• Molar Refractivity: 49.6828 cm^3
• Polarizability: 17.972511 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true