2-hydroxypyridin-1-ium-1-olate

• ChemBase ID: 69808
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: c1(cccc[n+]1[O-])O
• Canonical SMILES: Oc1cccc[n+]1[O-]
• InChI: InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H
• InChIKey: JVHZMYAXZUIZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypyridin-1-ium-1-olate
• IUPAC Traditional name: 2-hydroxypyridin-1-ium-1-olate
• Synonyms: HOPO; 1-Hydroxy-2-pyridone; 2-Hydroxypyridine 1-oxide; 2-Pyridinol 1-oxide; 2-Pyridinol-1-oxide; 2-Hydroxypyridine N-oxide; 2-Hydroxypyridine 1-oxide; 2-Pyridinol N-oxide; 2-Hydroxypyridine N-oxide; 1-氧代-2-羟基吡啶; 1-羟基-2-吡啶酮; 2-羟基吡啶-N-氧化物

Database IDs

• CAS Number: 13161-30-3
• EC Number: 236-100-8
• MDL Number: MFCD00006195
• Beilstein Number: 1422545
• PubChem SID: 162035533; 24880152
• PubChem CID: 69975

CALCULATED PROPERTIES

• Acid pKa: 5.6764402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41503796
• LogD (pH = 7.4): -1.5378951
• Log P: -0.2012709
• Molar Refractivity: 28.4476 cm^3
• Polarizability: 10.541847 Å^3
• Polar Surface Area: 47.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-152 °C; 147-152°C
• Flash Point: 100 °C; 100°C(212°F); 212 °F
• Density: 1.111

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (N); 95+%; 98%; 98+%
• Quality Level: PREMIUM
• Empirical Formula (Hill Notation): C5H5NO2

DETAILS

Sigma Aldrich - 56413

Application
HOPO is a peptide coupling agent used as a subsititue for HOBt
Packaging
25, 100 g in poly bottle