2-(4-hydroxy-2-methylpyrimidin-5-yl)acetic acid hydrochloride

• ChemBase ID: 72153
• Molecular Formular: C7H9ClN2O3
• Molecular Mass: 204.61096
• Monoisotopic Mass: 204.03016984
• SMILES: n1c(c(CC(=O)O)cnc1C)O.Cl
• Canonical SMILES: OC(=O)Cc1cnc(nc1O)C.Cl
• InChI: InChI=1S/C7H8N2O3.ClH/c1-4-8-3-5(2-6(10)11)7(12)9-4;/h3H,2H2,1H3,(H,10,11)(H,8,9,12);1H
• InChIKey: GRFRONINZWSUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-2-methylpyrimidin-5-yl)acetic acid hydrochloride
• IUPAC Traditional name: (4-hydroxy-2-methylpyrimidin-5-yl)acetic acid hydrochloride
• Synonyms: (4-Hydroxy-2-methylpyrimidin-5-yl)acetic acid hydrochloride; 2-(4-hydroxy-2-methylpyrimidin-5-yl)acetic acid hydrochloride

Database IDs

• CAS Number: 5267-04-9
• MDL Number: MFCD13370824
• PubChem SID: 162037302
• PubChem CID: 71299248

CALCULATED PROPERTIES

• Acid pKa: 3.1208153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8108777
• LogD (pH = 7.4): -2.9608421
• Log P: 0.4551213
• Molar Refractivity: 40.9487 cm^3
• Polarizability: 15.228812 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Salt Data: HCl