3-amino-N,2-dimethylbenzamide

• ChemBase ID: 257149
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(C(=O)NC)c(c(N)ccc1)C
• Canonical SMILES: Cc1c(cccc1N)C(=O)NC
• InChI: InChI=1S/C9H12N2O/c1-6-7(9(12)11-2)4-3-5-8(6)10/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: OBWSXRKRUNIISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,2-dimethylbenzamide
• IUPAC Traditional name: 3-amino-N,2-dimethylbenzamide
• Synonyms: 3-amino-N,2-dimethylbenzamide

Database IDs

• CAS Number: 926254-13-9
• MDL Number: MFCD09045516
• PubChem SID: 164313059
• PubChem CID: 16773182

CALCULATED PROPERTIES

• Acid pKa: 15.38702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.72954273
• LogD (pH = 7.4): 0.73202586
• Log P: 0.73205763
• Molar Refractivity: 49.7747 cm^3
• Polarizability: 17.90528 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.063

Product Information

• Purity: 95%