methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate

• ChemBase ID: 806714
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1(cc2c(cc1)CCNC2)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)CNCC2
• InChI: InChI=1S/C11H13NO2/c1-14-11(13)9-3-2-8-4-5-12-7-10(8)6-9/h2-3,6,12H,4-5,7H2,1H3
• InChIKey: BTRHEGJEBOGNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
• Synonyms: METHYL 1,2,3,4-TETRAHYDROISOQUINOLINE-7-CARBOXYLATE

Database IDs

• CAS Number: 220247-50-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4879807
• LogD (pH = 7.4): -0.058212016
• Log P: 1.5749601
• Molar Refractivity: 54.6409 cm^3
• Polarizability: 20.984241 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%