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

• ChemBase ID: 307351
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1C(C(=O)OCC)Cc2c(C1)cccc2
• Canonical SMILES: CCOC(=O)C1NCc2c(C1)cccc2
• InChI: InChI=1S/C12H15NO2/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
• InChIKey: RGHMPTHWVVRXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• Synonyms: ethyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate; ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Database IDs

• CAS Number: 41234-43-9; 15912-55-7
• MDL Number: MFCD04035517

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

Product Information

• Purity: 97%