3-amino-5-methoxypyridine-4-carboxylic acid

• ChemBase ID: 32467
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(cncc(c1C(=O)O)N)OC
• Canonical SMILES: COc1cncc(c1C(=O)O)N
• InChI: InChI=1S/C7H8N2O3/c1-12-5-3-9-2-4(8)6(5)7(10)11/h2-3H,8H2,1H3,(H,10,11)
• InChIKey: FEPJDBLYVHAGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 3-amino-5-methoxypyridine-4-carboxylic acid
• Synonyms: 3-Amino-5-methoxyisonicotinic acid; 3-Amino-5-methoxyisonicotinic acid

Database IDs

• CAS Number: 82673-73-2
• MDL Number: MFCD11052852
• PubChem SID: 160995774
• PubChem CID: 12947119

CALCULATED PROPERTIES

• Acid pKa: 5.044879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5146189
• LogD (pH = 7.4): -2.257783
• Log P: 0.076559074
• Molar Refractivity: 42.3209 cm^3
• Polarizability: 15.521945 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8N2O3

DETAILS

Sigma Aldrich - ADE000470

Other Notes
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