6-cyanopyridine-3-carboxylic acid

• ChemBase ID: 12355
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: c1c(ncc(c1)C(=O)O)C#N
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C7H4N2O2/c8-3-6-2-1-5(4-9-6)7(10)11/h1-2,4H,(H,10,11)
• InChIKey: WMHSQCDPPJRWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyanopyridine-3-carboxylic acid
• IUPAC Traditional name: 6-cyanopyridine-3-carboxylic acid
• Synonyms: 6-Cyanonicotinic acid; 6-Cyanonicotinic acid; 6-Cyanopyridine-3-carboxylic acid; 6-cyanopyridine-3-carboxylic acid; 6-Cyanonicotinic acid; 6-Cyanopyridine-3-carboxylic acid; 2-Cyano-5-carboxypyridine; 5-Carboxypicolinonitrile; 6-氰基烟酸; 6-氰基吡啶-3-甲酸; 6-氰基尼古丁酸

Database IDs

• CAS Number: 70165-31-0
• EC Number: 000-000-0
• MDL Number: MFCD01318135
• Beilstein Number: 4384027
• PubChem SID: 24884203; 160975662
• PubChem CID: 2761108

CALCULATED PROPERTIES

• Acid pKa: 3.3182135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5106273
• LogD (pH = 7.4): -2.7671158
• Log P: 0.6551028
• Molar Refractivity: 36.5069 cm^3
• Polarizability: 13.661373 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-194°C; 189-194°C; 190-194 °C(lit.); 192-194°C
• Hydrophobicity(logP): 0.349

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4N2O2

DETAILS

Sigma Aldrich - 656429

Packaging
1 g in glass bottle