methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride

• ChemBase ID: 800337
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: Cl.c1cc2c(cc1)C[C@H](NC2)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10;/h2-5,10,12H,6-7H2,1H3;1H/t10-;/m0./s1
• InChIKey: BUXCBOUGBHWQBE-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• Synonyms: (S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid methyl ester hydrochloride

Database IDs

• CAS Number: 57060-88-5

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%