3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine hydrochloride

• ChemBase ID: 65038
• Molecular Formular: C9H10ClF3N2
• Molecular Mass: 238.6373096
• Monoisotopic Mass: 238.04846067
• SMILES: c12cc(cnc1CCNC2)C(F)(F)F.Cl
• Canonical SMILES: FC(c1cnc2c(c1)CNCC2)(F)F.Cl
• InChI: InChI=1S/C9H9F3N2.ClH/c10-9(11,12)7-3-6-4-13-2-1-8(6)14-5-7;/h3,5,13H,1-2,4H2;1H
• InChIKey: ZQQMJDLXEVJTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine hydrochloride
• Synonyms: 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine hydrochloride

Database IDs

• CAS Number: 741736-95-8
• MDL Number: MFCD13151972
• PubChem SID: 162030777
• PubChem CID: 60146014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6422161
• LogD (pH = 7.4): -0.026047176
• Log P: 1.2614826
• Molar Refractivity: 45.8546 cm^3
• Polarizability: 16.834597 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%