2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetonitrile

• ChemBase ID: 268479
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: N#CCN1Cc2c(CC1)cccc2
• Canonical SMILES: N#CCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C11H12N2/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5,7-9H2
• InChIKey: GPKIELSFWJGBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile
• Synonyms: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD01717546
• PubChem SID: 164324389
• PubChem CID: 56222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3748199
• LogD (pH = 7.4): 1.4887981
• Log P: 1.4904633
• Molar Refractivity: 52.9742 cm^3
• Polarizability: 20.10685 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.534

Product Information

• Purity: 95%