2-amino-6-methoxybenzonitrile

• ChemBase ID: 287686
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: COc1cccc(N)c1C#N
• Canonical SMILES: COc1cccc(c1C#N)N
• InChI: InChI=1S/C8H8N2O/c1-11-8-4-2-3-7(10)6(8)5-9/h2-4H,10H2,1H3
• InChIKey: LBVLXRZXEOPYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methoxybenzonitrile
• IUPAC Traditional name: 2-amino-6-methoxybenzonitrile
• Synonyms: 2-Amino-6-methoxybenzonitrile

Database IDs

• CAS Number: 1591-37-3
• MDL Number: MFCD09745275
• PubChem SID: 180673217
• PubChem CID: 12715714

CALCULATED PROPERTIES

• Acid pKa: 19.677605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8425596
• LogD (pH = 7.4): 0.84274244
• Log P: 0.84274477
• Molar Refractivity: 42.9432 cm^3
• Polarizability: 15.81876 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%