4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid

• ChemBase ID: 30027
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(c(c2c(nc1)nc(cc2)C)O)C(=O)O
• Canonical SMILES: Cc1ccc2c(n1)ncc(c2O)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-5-2-3-6-8(13)7(10(14)15)4-11-9(6)12-5/h2-4H,1H3,(H,14,15)(H,11,12,13)
• InChIKey: WHJTTWIMQIGVJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid
• Synonyms: 4-Hydroxy-7-methyl-[1,8]naphthyridine-3-carboxylic acid; 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid; 4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid; 4-羟基-7-甲基-1,8-萘啶-3-羧酸

Database IDs

• CAS Number: 13250-97-0
• EC Number: 236-235-2
• MDL Number: MFCD00006733
• PubChem SID: 160993334
• PubChem CID: 5373672

CALCULATED PROPERTIES

• Acid pKa: 3.4458559
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6705812
• LogD (pH = 7.4): -2.0173645
• Log P: 1.3736204
• Molar Refractivity: 53.2238 cm^3
• Polarizability: 20.110743 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Boiling Point: 278-282 °C
• Hydrophobicity(logP): 2.798

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H8N2O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 700088

Packaging
1 g in glass bottle