5-chloro-6-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 7186
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: c1(cnc(c(c1)Cl)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)Cl)O
• InChI: InChI=1S/C6H4ClNO3/c7-4-1-3(6(10)11)2-8-5(4)9/h1-2H,(H,8,9)(H,10,11)
• InChIKey: OLTRUTPHSBQWAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-hydroxypyridine-3-carboxylic acid
• Synonyms: 3-Chloro-2-hydroxypyridine-5-carboxylic acid; 5-Chloro-6-hydroxypyridine-3-carboxylicacid; 5-Chloro-6-hydroxynicotinic acid; 5-chloro-6-hydroxypyridine-3-carboxylic acid; 5-Chloro-6-hydroxypyridine-3-carboxylic acid; 5-Chloro-6-hydroxynicotinic acid; 3-Chloro-2-hydroxypyridine-5-carboxylic acid; 5-Chloro-6-hydroxynicotinic acid 98%; 5-氯-6-羟基吡啶-3-羧酸; 5-氯-6-羟基烟酸

Database IDs

• CAS Number: 54127-63-8
• MDL Number: MFCD00052950
• Beilstein Number: 127900
• PubChem SID: 24854951; 160970493
• PubChem CID: 599541

CALCULATED PROPERTIES

• Acid pKa: 3.7497027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44273156
• LogD (pH = 7.4): -1.9774655
• Log P: 1.3080932
• Molar Refractivity: 38.2565 cm^3
• Polarizability: 14.474851 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°C; ≥300 °C(lit.); 311 - 313°C
• Hydrophobicity(logP): 0.362

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4ClNO3

DETAILS

Sigma Aldrich - 24882

Packaging
5 g in glass bottle