pyrimidine-2-carboxylic acid hydrochloride

• ChemBase ID: 276631
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: c1(C(=O)O)ncccn1.Cl
• Canonical SMILES: OC(=O)c1ncccn1.Cl
• InChI: InChI=1S/C5H4N2O2.ClH/c8-5(9)4-6-2-1-3-7-4;/h1-3H,(H,8,9);1H
• InChIKey: GPKJPVULGYVDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: pyrimidine-2-carboxylic acid hydrochloride
• Synonyms: pyrimidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD19382250
• PubChem SID: 164332541
• PubChem CID: 54594277

CALCULATED PROPERTIES

• Acid pKa: 2.8397262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.791635
• LogD (pH = 7.4): -3.2665887
• Log P: 0.31321087
• Molar Refractivity: 29.6394 cm^3
• Polarizability: 10.980129 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.1

Product Information

• Purity: 95%