methyl 1,6-naphthyridine-2-carboxylate

• ChemBase ID: 12322
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(ccc2cnccc12)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(n1)ccnc2
• InChI: InChI=1S/C10H8N2O2/c1-14-10(13)9-3-2-7-6-11-5-4-8(7)12-9/h2-6H,1H3
• InChIKey: MYBDMKUTAMPZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,6-naphthyridine-2-carboxylate
• IUPAC Traditional name: methyl 1,6-naphthyridine-2-carboxylate
• Synonyms: Methyl 1,6-naphthyridine-2-carboxylate; Methyl-1,6-naphthyridine-2-carboxylate

Database IDs

• CAS Number: 338760-63-7
• MDL Number: MFCD00202909
• PubChem SID: 160975629
• PubChem CID: 2761109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0851289
• LogD (pH = 7.4): 1.1023304
• Log P: 1.1025553
• Molar Refractivity: 49.4757 cm^3
• Polarizability: 20.471397 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false