1,2,3,4-tetrahydroisoquinoline-7-carbonitrile

• ChemBase ID: 117981
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: N#Cc1cc2c(cc1)CCNC2
• Canonical SMILES: N#Cc1ccc2c(c1)CNCC2
• InChI: InChI=1S/C10H10N2/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h1-2,5,12H,3-4,7H2
• InChIKey: LJFNUFCUPDECPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
• Synonyms: 1,2,3,4-Tetrahydro-7-isoquinolinecarbonitrile; 1,2,3,4-Tetrahydro-isoquinoline-7-carbonitrile

Database IDs

• CAS Number: 149355-52-2
• MDL Number: MFCD03094745
• PubChem SID: 162089479
• PubChem CID: 10176243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6583425
• LogD (pH = 7.4): -0.2741022
• Log P: 1.4275793
• Molar Refractivity: 48.3372 cm^3
• Polarizability: 18.41061 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.29

Product Information

• Purity: 95+%; 98%