3-(2-aminoacetyl)benzonitrile hydrochloride

• ChemBase ID: 243705
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: N#Cc1cc(C(=O)CN)ccc1.Cl
• Canonical SMILES: NCC(=O)c1cccc(c1)C#N.Cl
• InChI: InChI=1S/C9H8N2O.ClH/c10-5-7-2-1-3-8(4-7)9(12)6-11;/h1-4H,6,11H2;1H
• InChIKey: QWDOWSHQAJBQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoacetyl)benzonitrile hydrochloride
• IUPAC Traditional name: 3-(2-aminoacetyl)benzonitrile hydrochloride
• Synonyms: 3-(2-aminoacetyl)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD11847053
• PubChem SID: 164299615
• PubChem CID: 18694084

CALCULATED PROPERTIES

• Acid pKa: 18.080107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2942142
• LogD (pH = 7.4): 0.22098674
• Log P: 0.4628597
• Molar Refractivity: 45.5421 cm^3
• Polarizability: 17.415861 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.144

Product Information

• Purity: 95%