5,7-difluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 237816
• Molecular Formular: C10H12ClF2N
• Molecular Mass: 219.6587864
• Monoisotopic Mass: 219.06263351
• SMILES: c12c(c(cc(c1)F)F)CCNC2C.Cl
• Canonical SMILES: Fc1cc2C(C)NCCc2c(c1)F.Cl
• InChI: InChI=1S/C10H11F2N.ClH/c1-6-9-4-7(11)5-10(12)8(9)2-3-13-6;/h4-6,13H,2-3H2,1H3;1H
• InChIKey: FDBAICKEIOYVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 5,7-difluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 5,7-difluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD22375269
• PubChem SID: 164293726
• PubChem CID: 71756012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.73030895
• LogD (pH = 7.4): 0.7888696
• Log P: 2.273462
• Molar Refractivity: 47.4672 cm^3
• Polarizability: 17.763655 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): 2.4

Product Information

• Purity: 95%