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

• ChemBase ID: 293958
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: Cl.N#Cc1cc2c(CNCC2)cc1
• Canonical SMILES: N#Cc1ccc2c(c1)CCNC2.Cl
• InChI: InChI=1S/C10H10N2.ClH/c11-6-8-1-2-10-7-12-4-3-9(10)5-8;/h1-2,5,12H,3-4,7H2;1H
• InChIKey: FYJDPVBTMLJVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 171084-93-8
• MDL Number: MFCD08234661
• PubChem SID: 180679489
• PubChem CID: 22570218

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: 95+%