4-aminopyridine-3-sulfonic acid hydrate

• ChemBase ID: 296097
• Molecular Formular: C5H8N2O4S
• Molecular Mass: 192.19302
• Monoisotopic Mass: 192.02047775
• SMILES: c1cncc(c1N)S(=O)(=O)O.O
• Canonical SMILES: Nc1ccncc1S(=O)(=O)O.O
• InChI: InChI=1S/C5H6N2O3S.H2O/c6-4-1-2-7-3-5(4)11(8,9)10;/h1-3H,(H2,6,7)(H,8,9,10);1H2
• InChIKey: IEWUAABSJBFTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridine-3-sulfonic acid hydrate
• IUPAC Traditional name: 4-aminopyridine-3-sulfonic acid hydrate
• Synonyms: 4-Aminopyridine-3-sulfonic acid monohydrate; 4-氨基-3-吡啶磺酸 一水合物

Database IDs

• CAS Number: 29452-57-1
• EC Number: 000-000-0
• MDL Number: MFCD09953683
• PubChem SID: 180681628
• PubChem CID: 57468020

CALCULATED PROPERTIES

• Acid pKa: -4.2225895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0547469
• LogD (pH = 7.4): -3.093016
• Log P: -3.0541456
• Molar Refractivity: 39.224 cm^3
• Polarizability: 15.296538 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 320°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%