2-hydroxy-6-methylpyrimidine-4-carboxylic acid hydrochloride

• ChemBase ID: 30277
• Molecular Formular: C6H7ClN2O3
• Molecular Mass: 190.58438
• Monoisotopic Mass: 190.01451977
• SMILES: n1c(nc(cc1C(=O)O)C)O.Cl
• Canonical SMILES: Cc1nc(O)nc(c1)C(=O)O.Cl
• InChI: InChI=1S/C6H6N2O3.ClH/c1-3-2-4(5(9)10)8-6(11)7-3;/h2H,1H3,(H,9,10)(H,7,8,11);1H
• InChIKey: XBMSHMZYBWFYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methylpyrimidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-hydroxy-6-methylpyrimidine-4-carboxylic acid hydrochloride
• Synonyms: 2-Hydroxy-6-methyl-pyrimidine-4-carboxylic acid hydrochloride; 2-hydroxy-6-methylpyrimidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11506425
• PubChem SID: 160993584
• PubChem CID: 46736380

CALCULATED PROPERTIES

• Acid pKa: 3.442914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.44701
• LogD (pH = 7.4): -2.7919836
• Log P: 0.5997596
• Molar Refractivity: 36.1249 cm^3
• Polarizability: 13.409982 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.231

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl