ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride

• ChemBase ID: 11304
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C1(c2c(CCN1)cccc2)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C1NCCc2c1cccc2.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c1-2-15-12(14)11-10-6-4-3-5-9(10)7-8-13-11;/h3-6,11,13H,2,7-8H2,1H3;1H
• InChIKey: LRLJUGFKJBKGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride
• Synonyms: 1,2,3,4-Tetrahydro-isoquinoline-1-carboxylic acid ethyl ester hydrochloride

Database IDs

• CAS Number: 103733-33-1
• MDL Number: MFCD08689587
• PubChem SID: 160974611
• PubChem CID: 44890894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4379705
• LogD (pH = 7.4): 1.758045
• Log P: 1.7641248
• Molar Refractivity: 57.9632 cm^3
• Polarizability: 22.854443 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