2-(methylamino)pyridine-3-carboxylic acid

• ChemBase ID: 33539
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(C(=O)O)c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-8-6-5(7(10)11)3-2-4-9-6/h2-4H,1H3,(H,8,9)(H,10,11)
• InChIKey: SMYTUBMIBZOXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(methylamino)pyridine-3-carboxylic acid
• Synonyms: 2-Methylaminonicotinic acid; 2-(Methylamino)pyridine-3-carboxylic acid; 2-(methylamino)pyridine-3-carboxylic acid; 2-(Methylamino)nicotinic acid

Database IDs

• CAS Number: 32399-13-6
• MDL Number: MFCD00128789
• PubChem SID: 160996846
• PubChem CID: 4738517

CALCULATED PROPERTIES

• Acid pKa: 2.5212286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5466976
• LogD (pH = 7.4): -1.2184616
• Log P: -0.5312171
• Molar Refractivity: 41.6646 cm^3
• Polarizability: 14.783831 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C; 250-255 °C
• Hydrophobicity(logP): 1.954

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - 737089

Packaging
1 g in glass bottle