3-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 241283
• Molecular Formular: C15H16ClN
• Molecular Mass: 245.74724
• Monoisotopic Mass: 245.0971272
• SMILES: N1C(Cc2c(C1)cccc2)c1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)C1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C15H15N.ClH/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;/h1-9,15-16H,10-11H2;1H
• InChIKey: XSOBGRJRYZIFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 3-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 3-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD22421845
• PubChem SID: 164297193
• PubChem CID: 71756750

CALCULATED PROPERTIES

• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39772844
• LogD (pH = 7.4): 1.9674684
• Log P: 3.3557234
• Molar Refractivity: 66.8984 cm^3
• Polarizability: 26.255297 Å^3

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 3.153

Product Information

• Purity: 95%