hydrogen 1,2-dihydropyrimidin-2-one chloride

• ChemBase ID: 286724
• Molecular Formular: C4H4ClN2O-
• Molecular Mass: 131.54036
• Monoisotopic Mass: 131.00121544
• SMILES: O=c1[nH]cccn1.[Cl-]
• Canonical SMILES: O=c1nccc[nH]1.[Cl-]
• InChI: InChI=1S/C4H4N2O.ClH/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H/p-1
• InChIKey: IAJINJSFYTZPEJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 1,2-dihydropyrimidin-2-one chloride
• IUPAC Traditional name: hydrogen 2-pyrimidone chloride
• Synonyms: 2-Hydroxypyrimidine hydrochloride

Database IDs

• CAS Number: 38353-09-2
• MDL Number: MFCD00012781
• PubChem SID: 180672255
• PubChem CID: 73994914

CALCULATED PROPERTIES

• Acid pKa: 10.091056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6464182
• LogD (pH = 7.4): -0.64718926
• Log P: -0.6464065
• Molar Refractivity: 25.0788 cm^3
• Polarizability: 9.101085 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%