5,6,7,8-tetrahydro-1,8-naphthyridine-2-carboxylic acid

• ChemBase ID: 114029
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: n1c2NCCCc2ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)NCCC2
• InChI: InChI=1S/C9H10N2O2/c12-9(13)7-4-3-6-2-1-5-10-8(6)11-7/h3-4H,1-2,5H2,(H,10,11)(H,12,13)
• InChIKey: QNZSCAGHBLVEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carboxylic acid
• IUPAC Traditional name: 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carboxylic acid
• Synonyms: 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carboxylic acid; 5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 885278-22-8
• MDL Number: MFCD06738877
• PubChem SID: 162099304
• PubChem CID: 51358533

CALCULATED PROPERTIES

• Acid pKa: 1.8721112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7732982
• LogD (pH = 7.4): -1.0420305
• Log P: -0.7698231
• Molar Refractivity: 49.2032 cm^3
• Polarizability: 17.659117 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.712

Product Information

• Purity: 95+%; 98%