methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride

• ChemBase ID: 64935
• Molecular Formular: C12H13ClF3NO2
• Molecular Mass: 295.6853296
• Monoisotopic Mass: 295.058691
• SMILES: c1c(cc(c2c1CNCC2)C(=O)OC)C(F)(F)F.Cl
• Canonical SMILES: COC(=O)c1cc(cc2c1CCNC2)C(F)(F)F.Cl
• InChI: InChI=1S/C12H12F3NO2.ClH/c1-18-11(17)10-5-8(12(13,14)15)4-7-6-16-3-2-9(7)10;/h4-5,16H,2-3,6H2,1H3;1H
• InChIKey: LOGVLHWPTAGSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride
• IUPAC Traditional name: methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride
• Synonyms: Methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroiso-quinoline-5-carboxylate hydrochloride; Methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride

Database IDs

• CAS Number: 1187830-67-6
• MDL Number: MFCD11973834
• PubChem SID: 162030674
• PubChem CID: 56777020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5451627
• LogD (pH = 7.4): 0.981162
• Log P: 2.4528086
• Molar Refractivity: 60.6146 cm^3
• Polarizability: 22.173471 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%