4-amino-N-methylbenzamide

• ChemBase ID: 23449
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(=O)(c1ccc(N)cc1)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C8H10N2O/c1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: XAGFYNSCWICYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-methylbenzamide
• IUPAC Traditional name: 4-amino-N-methylbenzamide
• Synonyms: 4-Amino-N-methylbenzamide; 4-(Methylcarbamoyl)aniline

Database IDs

• CAS Number: 6274-22-2
• MDL Number: MFCD00665792
• PubChem SID: 160986756
• PubChem CID: 235516

CALCULATED PROPERTIES

• Acid pKa: 15.690395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.21523958
• LogD (pH = 7.4): 0.21859328
• Log P: 0.21863621
• Molar Refractivity: 44.7335 cm^3
• Polarizability: 16.14035 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -0.046

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%