4-amino-3-methylbenzamide hydrochloride

• ChemBase ID: 256939
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: C(=O)(c1cc(c(cc1)N)C)N.Cl
• Canonical SMILES: NC(=O)c1ccc(c(c1)C)N.Cl
• InChI: InChI=1S/C8H10N2O.ClH/c1-5-4-6(8(10)11)2-3-7(5)9;/h2-4H,9H2,1H3,(H2,10,11);1H
• InChIKey: VILSVDPGCRJVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methylbenzamide hydrochloride
• IUPAC Traditional name: 4-amino-3-methylbenzamide hydrochloride
• Synonyms: 4-amino-3-methylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD11099527
• PubChem SID: 164312849
• PubChem CID: 42937273

CALCULATED PROPERTIES

• Acid pKa: 15.403504
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5058528
• LogD (pH = 7.4): 0.5083496
• Log P: 0.50838155
• Molar Refractivity: 44.878 cm^3
• Polarizability: 16.06441 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 0.197

Product Information

• Purity: 95%