5-(aminomethyl)pyrimidine-2,4-diol hydrochloride

• ChemBase ID: 282727
• Molecular Formular: C5H8ClN3O2
• Molecular Mass: 177.58892
• Monoisotopic Mass: 177.03050419
• SMILES: n1c(c(cnc1O)CN)O.Cl
• Canonical SMILES: NCc1cnc(nc1O)O.Cl
• InChI: InChI=1S/C5H7N3O2.ClH/c6-1-3-2-7-5(10)8-4(3)9;/h2H,1,6H2,(H2,7,8,9,10);1H
• InChIKey: AXUBMXRUYDFZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)pyrimidine-2,4-diol hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)pyrimidine-2,4-diol hydrochloride
• Synonyms: 5-(aminomethyl)pyrimidine-2,4-diol hydrochloride

Database IDs

• MDL Number: MFCD19443297
• PubChem SID: 180668258
• PubChem CID: 54595486

CALCULATED PROPERTIES

• Log P: -0.1583832
• Molar Refractivity: 35.417 cm^3
• Polarizability: 13.196661 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.338858
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1282744
• LogD (pH = 7.4): -2.0681071

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): -0.168

Product Information

• Purity: 95%