4-amino-3-methylbenzamide

• ChemBase ID: 289294
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: O=C(N)c1ccc(N)c(C)c1
• Canonical SMILES: NC(=O)c1ccc(c(c1)C)N
• InChI: InChI=1S/C8H10N2O/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,9H2,1H3,(H2,10,11)
• InChIKey: CUJSSIOATYIWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106037-36-9
• MDL Number: MFCD08061918
• PubChem SID: 180674825
• PubChem CID: 12118057

CALCULATED PROPERTIES

• Acid pKa: 15.403504
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.50585175
• 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

Product Information

• Purity: 95+%