2-(7-amino-2-hydroxy-1,8-naphthyridin-4-yl)acetic acid

• ChemBase ID: 89244
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1c2c(ccc1N)c(cc(n2)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(O)nc2c1ccc(n2)N
• InChI: InChI=1S/C10H9N3O3/c11-7-2-1-6-5(4-9(15)16)3-8(14)13-10(6)12-7/h1-3H,4H2,(H,15,16)(H3,11,12,13,14)
• InChIKey: SCRPOFISSCKDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-amino-2-hydroxy-1,8-naphthyridin-4-yl)acetic acid
• IUPAC Traditional name: (7-amino-2-hydroxy-1,8-naphthyridin-4-yl)acetic acid
• Synonyms: (7-Amino-2-hydroxy[1,8]naphthyridin-4-yl)acetic acid; (7-Amino-2-hydroxy-[1,8]naphthyridin-4-yl)-acetic acid

Database IDs

• CAS Number: 1931-45-9
• MDL Number: MFCD01617412
• PubChem SID: 162076126
• PubChem CID: 5520371

CALCULATED PROPERTIES

• Acid pKa: 3.6787877
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.89443934
• LogD (pH = 7.4): -2.3858848
• Log P: 0.9324047
• Molar Refractivity: 58.0111 cm^3
• Polarizability: 21.359406 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.718

Product Information

• Purity: 95+%