benzo[h]1,6-naphthyridine-5-carboxylic acid

• ChemBase ID: 89250
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: n1c2c(c3c(c1C(=O)O)cccn3)cccc2
• Canonical SMILES: OC(=O)c1nc2ccccc2c2c1cccn2
• InChI: InChI=1S/C13H8N2O2/c16-13(17)12-9-5-3-7-14-11(9)8-4-1-2-6-10(8)15-12/h1-7H,(H,16,17)
• InChIKey: CZTCXHGJESMLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzo[h]1,6-naphthyridine-5-carboxylic acid
• IUPAC Traditional name: benzo[h]1,6-naphthyridine-5-carboxylic acid
• Synonyms: Benzo[h][1,6]naphthyridine-5-carboxylic acid

Database IDs

• CAS Number: 69164-28-9
• MDL Number: MFCD03085771
• PubChem SID: 162076132
• PubChem CID: 331849

CALCULATED PROPERTIES

• Log P: 2.1725106
• Molar Refractivity: 60.7848 cm^3
• Polarizability: 25.935078 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.4785566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29959682
• LogD (pH = 7.4): -1.0555775

PROPERTIES

Physical Property

• Partition Coefficient: 1.944

Product Information

• Purity: 95+%