2-acetamidopyridine-4-carboxylic acid

• ChemBase ID: 21452
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: C(=O)(c1ccnc(c1)NC(=O)C)O
• Canonical SMILES: CC(=O)Nc1nccc(c1)C(=O)O
• InChI: InChI=1S/C8H8N2O3/c1-5(11)10-7-4-6(8(12)13)2-3-9-7/h2-4H,1H3,(H,12,13)(H,9,10,11)
• InChIKey: VNQIEKXUBYBTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidopyridine-4-carboxylic acid
• IUPAC Traditional name: 2-acetamidopyridine-4-carboxylic acid
• Synonyms: 2-Acetylamino-isonicotinic acid; 2-Acetylamino-isonicotinic acid; 2-(Acetylamino)pyridine-4-carboxylic acid; 2-(Acetylamino)isonicotinic acid 97%; 2-ACETYLAMINOISONICOTINIC ACID

Database IDs

• CAS Number: 54221-95-3; 5327-32-2
• MDL Number: MFCD00233713
• PubChem SID: 160984759
• PubChem CID: 3774466

CALCULATED PROPERTIES

• Acid pKa: 3.5968313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6685603
• LogD (pH = 7.4): -3.1042652
• Log P: 0.2453242
• Molar Refractivity: 46.3338 cm^3
• Polarizability: 16.735695 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286-287°C; 286-290°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H8N2O3

DETAILS

Sigma Aldrich - ADE000361

Other Notes
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