2-(2-amino-4-hydroxypyrimidin-5-yl)acetic acid hydrochloride

• ChemBase ID: 119835
• Molecular Formular: C6H8ClN3O3
• Molecular Mass: 205.59902
• Monoisotopic Mass: 205.02541881
• SMILES: n1c(c(CC(=O)O)cnc1N)O.Cl
• Canonical SMILES: OC(=O)Cc1cnc(nc1O)N.Cl
• InChI: InChI=1S/C6H7N3O3.ClH/c7-6-8-2-3(1-4(10)11)5(12)9-6;/h2H,1H2,(H,10,11)(H3,7,8,9,12);1H
• InChIKey: OYTPQHANLXAUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-hydroxypyrimidin-5-yl)acetic acid hydrochloride
• IUPAC Traditional name: (2-amino-4-hydroxypyrimidin-5-yl)acetic acid hydrochloride
• Synonyms: 2-(2-amino-4-hydroxypyrimidin-5-yl)acetic acid hydrochloride

Database IDs

• PubChem SID: 162107937
• PubChem CID: 45369545

CALCULATED PROPERTIES

• Acid pKa: 3.093021
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5884604
• LogD (pH = 7.4): -3.6400843
• Log P: -0.4892983
• Molar Refractivity: 40.9707 cm^3
• Polarizability: 14.662322 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl