5-aminopyridin-3-ol dihydrochloride

• ChemBase ID: 66720
• Molecular Formular: C5H8Cl2N2O
• Molecular Mass: 183.03582
• Monoisotopic Mass: 182.00136825
• SMILES: c1c(cc(cn1)O)N.Cl.Cl
• Canonical SMILES: Nc1cncc(c1)O.Cl.Cl
• InChI: InChI=1S/C5H6N2O.2ClH/c6-4-1-5(8)3-7-2-4;;/h1-3,8H,6H2;2*1H
• InChIKey: BPZYBAZQRMSDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopyridin-3-ol dihydrochloride
• IUPAC Traditional name: 5-aminopyridin-3-ol dihydrochloride
• Synonyms: 5-AMinopyridin-3-ol dihydrochloride; 3-Amino-5-hydroxypyridine dihydrochloride

Database IDs

• CAS Number: 1186663-39-7
• MDL Number: MFCD09702444
• PubChem SID: 162032456
• PubChem CID: 22832065

CALCULATED PROPERTIES

• Acid pKa: 8.995615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.76930225
• LogD (pH = 7.4): -0.39753887
• Log P: -0.3769179
• Molar Refractivity: 30.5824 cm^3
• Polarizability: 11.186788 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%