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

• ChemBase ID: 231367
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1C(C(=O)OC)Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)C1NCc2c(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
• InChIKey: YTNGWXICCHJHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• Synonyms: 1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid methyl ester; Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Database IDs

• CAS Number: 57060-86-3
• MDL Number: MFCD03981003
• PubChem SID: 164287277
• PubChem CID: 4685119

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

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.334

Product Information

• Purity: 95%; 97%; 98%