2-amino-2-(2,3-dimethoxyphenyl)acetonitrile hydrochloride

• ChemBase ID: 265499
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1(c(c(OC)ccc1)OC)C(C#N)N.Cl
• Canonical SMILES: N#CC(c1cccc(c1OC)OC)N.Cl
• InChI: InChI=1S/C10H12N2O2.ClH/c1-13-9-5-3-4-7(8(12)6-11)10(9)14-2;/h3-5,8H,12H2,1-2H3;1H
• InChIKey: JUQWFPZWKQQNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,3-dimethoxyphenyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(2,3-dimethoxyphenyl)acetonitrile hydrochloride
• Synonyms: 2-amino-2-(2,3-dimethoxyphenyl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD14705773
• PubChem SID: 164321409
• PubChem CID: 47002422

CALCULATED PROPERTIES

• Acid pKa: 15.271593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2645194
• LogD (pH = 7.4): 0.52693665
• Log P: 0.5315602
• Molar Refractivity: 52.267 cm^3
• Polarizability: 20.41348 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.019

Product Information

• Purity: 95%