3-amino-4-methoxy-N-methylbenzamide

• ChemBase ID: 123606
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(c1cc(c(cc1)OC)N)NC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)N)OC
• InChI: InChI=1S/C9H12N2O2/c1-11-9(12)6-3-4-8(13-2)7(10)5-6/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: CVHPIJMGKHFYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878160-14-6
• MDL Number: MFCD09049030
• PubChem SID: 162217959
• PubChem CID: 16776585

CALCULATED PROPERTIES

• Acid pKa: 15.129879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.058702856
• LogD (pH = 7.4): 0.060936395
• Log P: 0.060964957
• Molar Refractivity: 51.1967 cm^3
• Polarizability: 18.67469 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.072

Product Information

• Purity: 95%