3-aminopyridin-4-ol

• ChemBase ID: 50869
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1c(c(ccn1)O)N
• Canonical SMILES: Nc1cnccc1O
• InChI: InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)
• InChIKey: OIIBRAGQGFLUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridin-4-ol
• IUPAC Traditional name: 3-aminopyridin-4-ol
• Synonyms: 3-Amino-4-pyridinol; 3-Amino-4(1H)-pyridone; 3-Amino-4-hydroxypyridine hydrate; 3-Amino-4-hydroxypyridine; 3-aminopyridin-4-ol; 3-氨基-4-羟基吡啶水合物

Database IDs

• CAS Number: 6320-39-4; 33631-05-9
• MDL Number: MFCD04114230
• PubChem SID: 162055632
• PubChem CID: 233392

CALCULATED PROPERTIES

• Acid pKa: 10.871962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37980503
• LogD (pH = 7.4): -0.37709892
• Log P: -0.3769179
• Molar Refractivity: 30.5824 cm^3
• Polarizability: 11.184536 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-149°C; 145-149°C; 156 - 158°C
• Hydrophobicity(logP): 0.975

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%