methyl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate

• ChemBase ID: 804597
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1cc2c(cc1C(=O)OC)CCNC2
• Canonical SMILES: COC(=O)c1ccc2c(c1)CCNC2
• InChI: InChI=1S/C11H13NO2/c1-14-11(13)9-2-3-10-7-12-5-4-8(10)6-9/h2-3,6,12H,4-5,7H2,1H3
• InChIKey: QFGFDECCVRJKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate
• Synonyms: METHYL 1,2,3,4-TETRAHYDROISOQUINOLINE-6-CARBOXYLATE

Database IDs

• CAS Number: 185057-00-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4934628
• LogD (pH = 7.4): -0.073875986
• Log P: 1.5749601
• Molar Refractivity: 54.6409 cm^3
• Polarizability: 20.984114 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%