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

• ChemBase ID: 118080
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)OC)C
• Canonical SMILES: COC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C12H15NO2/c1-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15-2/h3-6,11H,7-8H2,1-2H3
• InChIKey: QADFTFCXDJGMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
• Synonyms: methyl 2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD16653379
• PubChem SID: 162089448
• PubChem CID: 12706003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8985955
• LogD (pH = 7.4): 1.754649
• Log P: 1.7903647
• Molar Refractivity: 58.5093 cm^3
• Polarizability: 22.932482 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.751

Product Information

• Purity: 95+%