7-fluoro-6-methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 247558
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: c1(c(cc2c(c1)CNCC2)OC)F.Cl
• Canonical SMILES: COc1cc2CCNCc2cc1F.Cl
• InChI: InChI=1S/C10H12FNO.ClH/c1-13-10-5-7-2-3-12-6-8(7)4-9(10)11;/h4-5,12H,2-3,6H2,1H3;1H
• InChIKey: JRMGMFQYOPHDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-6-methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 7-fluoro-6-methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 7-fluoro-6-methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• PubChem SID: 164303468
• PubChem CID: 71758251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4892275
• LogD (pH = 7.4): -0.029893253
• Log P: 1.5565138
• Molar Refractivity: 49.2952 cm^3
• Polarizability: 18.747942 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%