3-amino-N-methylbenzamide

• ChemBase ID: 23383
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(=O)(c1cc(N)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C8H10N2O/c1-10-8(11)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: PYDQTASEULDNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methylbenzamide
• IUPAC Traditional name: 3-amino-N-methylbenzamide
• Synonyms: 3-Amino-N-methylbenzamide

Database IDs

• CAS Number: 25900-61-2
• MDL Number: MFCD00070630
• PubChem SID: 160986690
• PubChem CID: 676526

CALCULATED PROPERTIES

• Acid pKa: 15.068751
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.21619773
• LogD (pH = 7.4): 0.21860543
• Log P: 0.21863621
• Molar Refractivity: 44.7335 cm^3
• Polarizability: 16.141188 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): -0.046

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%