2-amino-3-methylbenzamide

• ChemBase ID: 254392
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(c(c(ccc1)C)N)C(=O)N
• Canonical SMILES: NC(=O)c1cccc(c1N)C
• InChI: InChI=1S/C8H10N2O/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H2,10,11)
• InChIKey: FEBQTMQGJXZYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1885-32-1
• MDL Number: MFCD04034517
• PubChem SID: 164310302
• PubChem CID: 14221807

CALCULATED PROPERTIES

• Acid pKa: 15.0370455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1576813
• LogD (pH = 7.4): 1.1583728
• Log P: 1.1583816
• Molar Refractivity: 44.878 cm^3
• Polarizability: 16.066265 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.797

Product Information

• Purity: 95%