ethyl 6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

• ChemBase ID: 811952
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1cc2c(cc1OC)CCNC2C(=O)OCC
• Canonical SMILES: CCOC(=O)C1NCCc2c1ccc(c2)OC
• InChI: InChI=1S/C13H17NO3/c1-3-17-13(15)12-11-5-4-10(16-2)8-9(11)6-7-14-12/h4-5,8,12,14H,3,6-7H2,1-2H3
• InChIKey: UGKCIAQBKIVOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• IUPAC Traditional name: ethyl 6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• Synonyms: ETHYL 6-METHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.32363
• LogD (pH = 7.4): 1.6014612
• Log P: 1.6064535
• Molar Refractivity: 64.4264 cm^3
• Polarizability: 25.375898 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%