6-tert-butyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 256523
• Molecular Formular: C13H20ClN
• Molecular Mass: 225.7576
• Monoisotopic Mass: 225.12842733
• SMILES: c1(cc2c(cc1)CNCC2)C(C)(C)C.Cl
• Canonical SMILES: CC(c1ccc2c(c1)CCNC2)(C)C.Cl
• InChI: InChI=1S/C13H19N.ClH/c1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;/h4-5,8,14H,6-7,9H2,1-3H3;1H
• InChIKey: QZZSWUSQXKKAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 6-tert-butyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 6-tert-butyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD10686913
• PubChem SID: 164312433
• PubChem CID: 43810646

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.034934685
• LogD (pH = 7.4): 1.1583673
• Log P: 3.1165395
• Molar Refractivity: 61.2815 cm^3
• Polarizability: 23.917288 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%