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

• ChemBase ID: 280106
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C1(c2c(CNC1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CNCc2c1cccc2
• InChI: InChI=1S/C12H15NO2/c1-2-15-12(14)11-8-13-7-9-5-3-4-6-10(9)11/h3-6,11,13H,2,7-8H2,1H3
• InChIKey: QLBZGDODJLORLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 46389-19-9
• MDL Number: MFCD09040698
• PubChem SID: 180665637
• PubChem CID: 13800780

CALCULATED PROPERTIES

• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1694113
• LogD (pH = 7.4): 0.55557233
• Log P: 1.4528371
• Molar Refractivity: 58.2192 cm^3
• Polarizability: 22.930717 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.777

Product Information

• Purity: 95%