2-amino-2-(2-methoxyphenyl)acetonitrile

• ChemBase ID: 289663
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N#CC(N)c1ccccc1OC
• Canonical SMILES: N#CC(c1ccccc1OC)N
• InChI: InChI=1S/C9H10N2O/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5,8H,11H2,1H3
• InChIKey: JBDLBUGZAALGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-amino-2-(2-methoxyphenyl)acetonitrile
• Synonyms: 2-Amino-2-(2-methoxyphenyl)acetonitrile

Database IDs

• CAS Number: 96929-45-2
• PubChem SID: 180675194
• PubChem CID: 13401092

CALCULATED PROPERTIES

• Acid pKa: 15.537564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39854226
• LogD (pH = 7.4): 0.6840476
• Log P: 0.68923146
• Molar Refractivity: 45.8038 cm^3
• Polarizability: 17.889257 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%