2-amino-2-(3,4,5-trimethoxyphenyl)acetonitrile hydrochloride

• ChemBase ID: 257487
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: c1(c(cc(cc1OC)C(C#N)N)OC)OC.Cl
• Canonical SMILES: N#CC(c1cc(OC)c(c(c1)OC)OC)N.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3;/h4-5,8H,13H2,1-3H3;1H
• InChIKey: VATMLOCTTPDXIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,4,5-trimethoxyphenyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(3,4,5-trimethoxyphenyl)acetonitrile hydrochloride
• Synonyms: amino(3,4,5-trimethoxyphenyl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD11505455
• PubChem SID: 164313397
• PubChem CID: 17979663

CALCULATED PROPERTIES

• Acid pKa: 15.386031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13256413
• LogD (pH = 7.4): 0.36194843
• Log P: 0.3738889
• Molar Refractivity: 58.7302 cm^3
• Polarizability: 22.949093 Å^3
• Polar Surface Area: 77.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.339

Product Information

• Purity: 95%