1,2,3,4-tetrahydroisoquinoline-6-carbonitrile

• ChemBase ID: 797120
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c1cc2c(cc1C#N)CCNC2
• Canonical SMILES: N#Cc1ccc2c(c1)CCNC2
• InChI: InChI=1S/C10H10N2/c11-6-8-1-2-10-7-12-4-3-9(10)5-8/h1-2,5,12H,3-4,7H2
• InChIKey: RKWNQODBLXZUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-6-carbonitrile
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-6-carbonitrile
• Synonyms: 1,2,3,4-Tetrahydroisoquinoline-6-carbonitrile

Database IDs

• CAS Number: 166398-34-1; 171084-93-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6691114
• LogD (pH = 7.4): -0.30908704
• Log P: 1.4275793
• Molar Refractivity: 48.3372 cm^3
• Polarizability: 18.410824 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%