4-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 19047
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(C(=O)O)c(ncnc1)C
• Canonical SMILES: OC(=O)c1cncnc1C
• InChI: InChI=1S/C6H6N2O2/c1-4-5(6(9)10)2-7-3-8-4/h2-3H,1H3,(H,9,10)
• InChIKey: MGRYVXAAUYHOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-methylpyrimidine-5-carboxylic acid
• Synonyms: 4-Methyl-5-pyrimidinecarboxylic acid; 4-methylpyrimidine-5-carboxylic acid; 4-Methyl-pyrimidine-5-carboxylic acid; 4-methyl-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 157335-92-7
• MDL Number: MFCD08361632
• PubChem SID: 160982354
• PubChem CID: 14922219

CALCULATED PROPERTIES

• Acid pKa: 3.625758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0365672
• LogD (pH = 7.4): -3.496944
• Log P: -0.16131146
• Molar Refractivity: 34.57 cm^3
• Polarizability: 12.714052 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.099

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C6H6N2O2

DETAILS

Sigma Aldrich - CBR00009

Other Notes
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Legal Information
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