3-amino-2-methylbenzamide

• ChemBase ID: 256888
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(c(c(N)ccc1)C)C(=O)N
• Canonical SMILES: NC(=O)c1cccc(c1C)N
• InChI: InChI=1S/C8H10N2O/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,9H2,1H3,(H2,10,11)
• InChIKey: QWMFKDZIWAENBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methylbenzamide
• IUPAC Traditional name: 3-amino-2-methylbenzamide
• Synonyms: 3-amino-2-methylbenzamide

Database IDs

• CAS Number: 374889-30-2
• MDL Number: MFCD09028329
• PubChem SID: 164312798
• PubChem CID: 16495773

CALCULATED PROPERTIES

• Acid pKa: 15.022559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5059708
• LogD (pH = 7.4): 0.50835115
• Log P: 0.50838155
• Molar Refractivity: 44.878 cm^3
• Polarizability: 16.066048 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.143

Product Information

• Purity: 95%