methyl 1-oxo-2-(pyridin-3-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylate

• ChemBase ID: 39953
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cn(Cc2cccnc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C17H14N2O3/c1-22-17(21)15-11-19(10-12-5-4-8-18-9-12)16(20)14-7-3-2-6-13(14)15/h2-9,11H,10H2,1H3
• InChIKey: QDRLMZSKQFPQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-oxo-2-(pyridin-3-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylate
• IUPAC Traditional name: methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate
• Synonyms: Methyl 1-oxo-2-(3-pyridinylmethyl)-1,2-dihydro-4-isoquinolinecarboxylate

Database IDs

• MDL Number: MFCD00140334
• PubChem SID: 161003260
• PubChem CID: 2766398

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8531424
• LogD (pH = 7.4): 1.9240175
• Log P: 1.925021
• Molar Refractivity: 81.5565 cm^3
• Polarizability: 30.922592 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C; 164-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%