2-amino-N-methylbenzamide

• ChemBase ID: 52032
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(=O)(c1c(cccc1)N)NC
• Canonical SMILES: CNC(=O)c1ccccc1N
• InChI: InChI=1S/C8H10N2O/c1-10-8(11)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: KIMWOULVHFLJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methylbenzamide
• IUPAC Traditional name: 2-amino-N-methylbenzamide
• Synonyms: 2-Amino-N-methylbenzamide; 2-(Methylcarbamoyl)aniline; 2-Amino-N-methylbenzamide 98%

Database IDs

• CAS Number: 4141-08-6
• MDL Number: MFCD00060602
• PubChem SID: 162056795
• PubChem CID: 308072

CALCULATED PROPERTIES

• Acid pKa: 15.324653
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.867705
• LogD (pH = 7.4): 0.8686245
• Log P: 0.86863625
• Molar Refractivity: 44.7335 cm^3
• Polarizability: 16.142242 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-76°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%