2-amino-5-methylpyridine-3-carboxylic acid

• ChemBase ID: 54410
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(cnc(c(c1)C(=O)O)N)C
• Canonical SMILES: Cc1cnc(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H8N2O2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3H,1H3,(H2,8,9)(H,10,11)
• InChIKey: ALUDNRSFBWZFSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-5-methylpyridine-3-carboxylic acid
• Synonyms: 2-Amino-5-methylnicotinic acid; 2-Amino-5-methylnicotinic acid

Database IDs

• CAS Number: 532440-94-1
• MDL Number: MFCD07375376
• PubChem SID: 162059173
• PubChem CID: 20671924

CALCULATED PROPERTIES

• Acid pKa: 2.5781953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36165807
• LogD (pH = 7.4): -0.6922863
• Log P: -0.35656205
• Molar Refractivity: 41.2124 cm^3
• Polarizability: 14.711227 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - ADE000740

Other Notes
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