3-amino-5-methoxypyridin-4-ol dihydrochloride

• ChemBase ID: 32473
• Molecular Formular: C6H10Cl2N2O2
• Molecular Mass: 213.0618
• Monoisotopic Mass: 212.01193293
• SMILES: c1(cncc(c1O)N)OC.Cl.Cl
• Canonical SMILES: COc1cncc(c1O)N.Cl.Cl
• InChI: InChI=1S/C6H8N2O2.2ClH/c1-10-5-3-8-2-4(7)6(5)9;;/h2-3H,7H2,1H3,(H,8,9);2*1H
• InChIKey: RTBYMINMIKBMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methoxypyridin-4-ol dihydrochloride
• IUPAC Traditional name: 3-amino-5-methoxypyridin-4-ol dihydrochloride
• Synonyms: 3-Amino-5-methoxypyridin-4-ol dihydrochloride

Database IDs

• CAS Number: 1105675-64-6
• MDL Number: MFCD11052860
• PubChem SID: 160995780
• PubChem CID: 46736743

CALCULATED PROPERTIES

• Acid pKa: 11.436276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53702986
• LogD (pH = 7.4): -0.5346605
• Log P: -0.5345892
• Molar Refractivity: 37.0456 cm^3
• Polarizability: 13.733756 Å^3
• Polar Surface Area: 68.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%