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

• ChemBase ID: 236663
• Molecular Formular: C15H15Cl2N
• Molecular Mass: 280.1923
• Monoisotopic Mass: 279.05815485
• SMILES: N1C(Cc2c(C1)cc(cc2)Cl)c1ccccc1.Cl
• Canonical SMILES: Clc1ccc2c(c1)CNC(C2)c1ccccc1.Cl
• InChI: InChI=1S/C15H14ClN.ClH/c16-14-7-6-12-9-15(17-10-13(12)8-14)11-4-2-1-3-5-11;/h1-8,15,17H,9-10H2;1H
• InChIKey: ADSHIQXWQRYQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 7-chloro-3-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 7-chloro-3-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD22369831
• PubChem SID: 164292573
• PubChem CID: 71755756

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0975547
• LogD (pH = 7.4): 2.7408574
• Log P: 3.959768
• Molar Refractivity: 71.7032 cm^3
• Polarizability: 28.03938 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 - 297°C
• Hydrophobicity(logP): 3.866

Product Information

• Purity: 95%