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

• ChemBase ID: 114028
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: n1c(C(=O)O)ccc2c1CCCN2
• Canonical SMILES: OC(=O)c1ccc2c(n1)CCCN2
• InChI: InChI=1S/C9H10N2O2/c12-9(13)8-4-3-6-7(11-8)2-1-5-10-6/h3-4,10H,1-2,5H2,(H,12,13)
• InChIKey: YIEWEOJZOIDGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydro-1,5-naphthyridine-2-carboxylic acid
• IUPAC Traditional name: 5,6,7,8-tetrahydro-1,5-naphthyridine-2-carboxylic acid
• Synonyms: 5,6,7,8-tetrahydro-1,5-naphthyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD21091458
• PubChem SID: 162098951
• PubChem CID: 46397586

CALCULATED PROPERTIES

• Acid pKa: 1.418769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3200378
• LogD (pH = 7.4): -2.4009633
• Log P: -1.225655
• Molar Refractivity: 48.4659 cm^3
• Polarizability: 17.65906 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.268

Product Information

• Purity: 95+%