sodium pyridine-3-carboxylate

• ChemBase ID: 147738
• Molecular Formular: C6H4NNaO2
• Molecular Mass: 145.09123
• Monoisotopic Mass: 145.01397265
• SMILES: c1cc(cnc1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1cccnc1.[Na+]
• InChI: InChI=1S/C6H5NO2.Na/c8-6(9)5-2-1-3-7-4-5;/h1-4H,(H,8,9);/q;+1/p-1
• InChIKey: KFLRWGSAMLBHBV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium pyridine-3-carboxylate
• IUPAC Traditional name: sodium nicotinate
• Synonyms: Nicotinic acid sodium salt; Nicotinic acid sodium salt; Sodium pyridine-3-carboxylate; Sodium nicotinate; 烟酸 钠盐; 烟酸钠

Database IDs

• CAS Number: 54-86-4
• EC Number: 200-215-1
• MDL Number: MFCD00064352
• PubChem SID: 162241922; 24850330
• PubChem CID: 23687810

CALCULATED PROPERTIES

• Acid pKa: 2.7856104
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3303725
• LogD (pH = 7.4): -2.8627489
• Log P: -0.16644564
• Molar Refractivity: 41.9944 cm^3
• Polarizability: 11.701749 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QT2060000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• 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: 98%
• Empirical Formula (Hill Notation): C6H4NNaO2

DETAILS

Sigma Aldrich - 170860

Packaging
5 g in glass bottle