3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 24103
• Molecular Formular: C9H13ClN2O3
• Molecular Mass: 232.66412
• Monoisotopic Mass: 232.06146997
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)O.Cl
• Canonical SMILES: Cc1cc(C)nc(=O)n1CCC(=O)O.Cl
• InChI: InChI=1S/C9H12N2O3.ClH/c1-6-5-7(2)11(9(14)10-6)4-3-8(12)13;/h5H,3-4H2,1-2H3,(H,12,13);1H
• InChIKey: ALXNTUGTSKVDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoic acid hydrochloride; 3-(4,6-Dimethyl-2-oxo-2H-pyrimidin-1-yl)-propionic acid hydrochloride; 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD00449304
• PubChem SID: 160987410
• PubChem CID: 16417864

CALCULATED PROPERTIES

• Acid pKa: 4.303823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4705557
• LogD (pH = 7.4): -3.2097957
• Log P: -0.24958652
• Molar Refractivity: 51.0551 cm^3
• Polarizability: 18.866688 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.099

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl