6-hydrazinylpyridine-3-carbohydrazide hydrate

• ChemBase ID: 142192
• Molecular Formular: C6H11N5O2
• Molecular Mass: 185.18384
• Monoisotopic Mass: 185.09127462
• SMILES: c1cc(ncc1C(=O)NN)NN.O
• Canonical SMILES: NNc1ccc(cn1)C(=O)NN.O
• InChI: InChI=1S/C6H9N5O.H2O/c7-10-5-2-1-4(3-9-5)6(12)11-8;/h1-3H,7-8H2,(H,9,10)(H,11,12);1H2
• InChIKey: DGBFKFXEQCCONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydrazinylpyridine-3-carbohydrazide hydrate
• IUPAC Traditional name: 6-hydrazinylpyridine-3-carbohydrazide hydrate
• Synonyms: 6-Hydrazinonicotinic hydrazide hydrate; 6-Hydrazino-3-pyridinecarboxylic acid hydrazide hydrate; 6-肼基-3-吡啶羧酸肼水合物; 6-肼烟酸肼

Database IDs

• MDL Number: MFCD06411320
• PubChem SID: 162236422; 24883070
• PubChem CID: 16217774

CALCULATED PROPERTIES

• Acid pKa: 13.9804735
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.92526627
• LogD (pH = 7.4): -0.70784336
• Log P: -0.7041619
• Molar Refractivity: 47.4838 cm^3
• Polarizability: 16.300941 Å^3
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-228 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H9N5O · xH2O

DETAILS

Sigma Aldrich - 639958

Packaging
5, 25 g in glass bottle