8-fluoro-5-methyl-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 272766
• Molecular Formular: C10H13ClFN
• Molecular Mass: 201.6683232
• Monoisotopic Mass: 201.07205532
• SMILES: c12c(c(ccc2F)C)CCCN1.Cl
• Canonical SMILES: Cc1ccc(c2c1CCCN2)F.Cl
• InChI: InChI=1S/C10H12FN.ClH/c1-7-4-5-9(11)10-8(7)3-2-6-12-10;/h4-5,12H,2-3,6H2,1H3;1H
• InChIKey: QJPDFYQLQINQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-5-methyl-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 8-fluoro-5-methyl-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 8-fluoro-5-methyl-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• MDL Number: MFCD18380752
• PubChem SID: 164328676
• PubChem CID: 50988148

CALCULATED PROPERTIES

• Acid pKa: 18.30394
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5816655
• LogD (pH = 7.4): 2.586542
• Log P: 2.5866044
• Molar Refractivity: 49.42 cm^3
• Polarizability: 17.603565 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 3.129

Product Information

• Purity: 95%