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

• ChemBase ID: 259062
• Molecular Formular: C7H9ClN2O3
• Molecular Mass: 204.61096
• Monoisotopic Mass: 204.03016984
• SMILES: c1(=O)n(cccn1)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCn1cccnc1=O.Cl
• InChI: InChI=1S/C7H8N2O3.ClH/c10-6(11)2-5-9-4-1-3-8-7(9)12;/h1,3-4H,2,5H2,(H,10,11);1H
• InChIKey: AVDPBFOBSNQKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-1,2-dihydropyrimidin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(2-oxopyrimidin-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(2-oxo-1,2-dihydropyrimidin-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11857932
• PubChem SID: 164314972
• PubChem CID: 42939555

CALCULATED PROPERTIES

• Acid pKa: 4.0865755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1343007
• LogD (pH = 7.4): -3.8150673
• Log P: -0.70773435
• Molar Refractivity: 40.7595 cm^3
• Polarizability: 15.228928 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): -1.097

Product Information

• Purity: 95%