2-amino-1,8-naphthyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 811937
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: Cl.c1(c(nc2ncccc2c1)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cccnc2nc1N.Cl
• InChI: InChI=1S/C9H7N3O2.ClH/c10-7-6(9(13)14)4-5-2-1-3-11-8(5)12-7;/h1-4H,(H,13,14)(H2,10,11,12);1H
• InChIKey: JPVLNQBXCSZSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,8-naphthyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-amino-1,8-naphthyridine-3-carboxylic acid hydrochloride
• Synonyms: 2-AMINO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 578007-68-8

CALCULATED PROPERTIES

• Acid pKa: 4.2844996
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.071507834
• LogD (pH = 7.4): -1.663438
• Log P: 1.3113471
• Molar Refractivity: 51.6653 cm^3
• Polarizability: 18.863283 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%