2-amino-6-(azetidin-3-yl)pyrimidin-4-ol dihydrochloride

• ChemBase ID: 62324
• Molecular Formular: C7H12Cl2N4O
• Molecular Mass: 239.10238
• Monoisotopic Mass: 238.03881638
• SMILES: n1c(nc(cc1O)C1CNC1)N.Cl.Cl
• Canonical SMILES: Oc1cc(nc(n1)N)C1CNC1.Cl.Cl
• InChI: InChI=1S/C7H10N4O.2ClH/c8-7-10-5(1-6(12)11-7)4-2-9-3-4;;/h1,4,9H,2-3H2,(H3,8,10,11,12);2*1H
• InChIKey: GMUMCYUWGGQJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(azetidin-3-yl)pyrimidin-4-ol dihydrochloride
• IUPAC Traditional name: 2-amino-6-(azetidin-3-yl)pyrimidin-4-ol dihydrochloride
• Synonyms: 2-Amino-6-azetidin-3-yl-pyrimidin-4-ol dihydrochloride

Database IDs

• MDL Number: MFCD21605915
• PubChem SID: 162028063
• PubChem CID: 71298664

CALCULATED PROPERTIES

• Acid pKa: 13.084331
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3334699
• LogD (pH = 7.4): -2.2872577
• Log P: -0.15188663
• Molar Refractivity: 45.1762 cm^3
• Polarizability: 16.563267 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false