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

• ChemBase ID: 269949
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: c1(C(C#N)N)c(OC)cccc1.Cl
• Canonical SMILES: N#CC(c1ccccc1OC)N.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c1-12-9-5-3-2-4-7(9)8(11)6-10;/h2-5,8H,11H2,1H3;1H
• InChIKey: YNZQFBSMMIZNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 639792-18-0
• MDL Number: MFCD17167180
• PubChem SID: 164325859
• PubChem CID: 50988577

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

Physical Property

• Hydrophobicity(logP): 0.28

Product Information

• Purity: 95%; 95+%