N-(3-amino-2-methylphenyl)furan-2-carboxamide

• ChemBase ID: 22924
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)c1occc1
• Canonical SMILES: O=C(c1ccco1)Nc1cccc(c1C)N
• InChI: InChI=1S/C12H12N2O2/c1-8-9(13)4-2-5-10(8)14-12(15)11-6-3-7-16-11/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: QSUQHAJJMFMPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)furan-2-carboxamide
• Synonyms: N-(3-Amino-2-methylphenyl)-2-furamide

Database IDs

• CAS Number: 900636-13-7
• MDL Number: MFCD01974785
• PubChem SID: 160986231
• PubChem CID: 16775861

CALCULATED PROPERTIES

• Acid pKa: 11.523913
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8045142
• LogD (pH = 7.4): 1.8098011
• Log P: 1.8098727
• Molar Refractivity: 63.724 cm^3
• Polarizability: 22.71902 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false