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

• ChemBase ID: 816247
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: C(C#N)C1c2ccccc2CCN1
• Canonical SMILES: N#CCC1NCCc2c1cccc2
• InChI: InChI=1S/C11H12N2/c12-7-5-11-10-4-2-1-3-9(10)6-8-13-11/h1-4,11,13H,5-6,8H2
• InChIKey: CMWHYBZDPBLPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetonitrile
• Synonyms: (1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-ACETONITRILE

Database IDs

• CAS Number: 111599-07-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14612727
• LogD (pH = 7.4): 1.2449052
• Log P: 1.4041952
• Molar Refractivity: 52.0491 cm^3
• Polarizability: 20.10629 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%