6-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 277543
• Molecular Formular: C10H13ClFN
• Molecular Mass: 201.6683232
• Monoisotopic Mass: 201.07205532
• SMILES: c12c(cc(cc1)F)CCNC2C.Cl
• Canonical SMILES: Fc1ccc2c(c1)CCNC2C.Cl
• InChI: InChI=1S/C10H12FN.ClH/c1-7-10-3-2-9(11)6-8(10)4-5-12-7;/h2-3,6-7,12H,4-5H2,1H3;1H
• InChIKey: ALDAVOVMLHDUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982383
• PubChem SID: 164333453
• PubChem CID: 53534798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.98913294
• LogD (pH = 7.4): 0.31072712
• Log P: 2.1307602
• Molar Refractivity: 47.2508 cm^3
• Polarizability: 18.056547 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 2.257

Product Information

• Purity: 95%