4-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)butanoic acid hydrochloride

• ChemBase ID: 31423
• Molecular Formular: C10H15ClN2O3
• Molecular Mass: 246.6907
• Monoisotopic Mass: 246.07712003
• SMILES: c1(=O)n(c(cc(n1)C)C)CCCC(=O)O.Cl
• Canonical SMILES: Cc1cc(C)nc(=O)n1CCCC(=O)O.Cl
• InChI: InChI=1S/C10H14N2O3.ClH/c1-7-6-8(2)12(10(15)11-7)5-3-4-9(13)14;/h6H,3-5H2,1-2H3,(H,13,14);1H
• InChIKey: LZWZZXOJJGXSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoic acid hydrochloride
• Synonyms: 4-(4,6-Dimethyl-2-oxo-2H-pyrimidin-1-yl)-butyric acid hydrochloride

Database IDs

• MDL Number: MFCD08541877
• PubChem SID: 160994730
• PubChem CID: 18593179

CALCULATED PROPERTIES

• Acid pKa: 4.4120765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0860063
• LogD (pH = 7.4): -2.8431635
• Log P: -0.1174103
• Molar Refractivity: 55.8101 cm^3
• Polarizability: 20.691603 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false