5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylic acid

• ChemBase ID: 800506
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(cnc2CNCCc2c1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)CCNC2
• InChI: InChI=1S/C9H10N2O2/c12-9(13)7-3-6-1-2-10-5-8(6)11-4-7/h3-4,10H,1-2,5H2,(H,12,13)
• InChIKey: PZQYTPXLZNUYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylic acid
• Synonyms: 5,6,7,8-TETRAHYDRO-1,7-NAPHTHYRIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 1260670-10-7

CALCULATED PROPERTIES

• Acid pKa: 3.4827425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.377906
• LogD (pH = 7.4): -2.4422622
• Log P: -2.3775935
• Molar Refractivity: 47.1927 cm^3
• Polarizability: 18.020206 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%