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

• ChemBase ID: 12977
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: c1ccc2c(c1)CC(NC2)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11;/h3-6,11,13H,2,7-8H2,1H3;1H
• InChIKey: GKLWWGAFDIKVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• Synonyms: 1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ethyl ester hydrochloride; L-ETHYL 1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLATE HYDROCHLORIDE; D-ETHYL 1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLATE HYDROCHLORIDE

Database IDs

• CAS Number: 57980-74-2; 41220-49-9; 15912-56-8
• MDL Number: MFCD02369542
• PubChem SID: 160976284
• PubChem CID: 6603637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.447337
• LogD (pH = 7.4): 1.7582891
• Log P: 1.7641248
• Molar Refractivity: 57.9632 cm^3
• Polarizability: 22.932514 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: 97%