methyl (3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase ID: 811022
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1cc2c(cc1)C[C@@H](NC2)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C11H13NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3/t10-/m1/s1
• InChIKey: YTNGWXICCHJHKA-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl (3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• Synonyms: (R)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 191327-28-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0902944
• LogD (pH = 7.4): 1.4014751
• Log P: 1.4073168
• Molar Refractivity: 53.2146 cm^3
• Polarizability: 21.090403 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%