2-aminopyridine-4-carbohydrazide

• ChemBase ID: 16246
• Molecular Formular: C6H8N4O
• Molecular Mass: 152.15392
• Monoisotopic Mass: 152.0698109
• SMILES: c1cnc(cc1C(=O)NN)N
• Canonical SMILES: NNC(=O)c1ccnc(c1)N
• InChI: InChI=1S/C6H8N4O/c7-5-3-4(1-2-9-5)6(11)10-8/h1-3H,8H2,(H2,7,9)(H,10,11)
• InChIKey: JWUWTBDKCYJSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyridine-4-carbohydrazide
• IUPAC Traditional name: 2-aminoisoniazid
• Synonyms: 2-Amino-isonicotinic acid hydrazide; 2-aminopyridine-4-carbohydrazide; 2-Amino-isonicotinic acid hydrazide

Database IDs

• CAS Number: 58481-01-9
• MDL Number: MFCD03791263
• PubChem SID: 160979553
• PubChem CID: 322552

CALCULATED PROPERTIES

• Acid pKa: 13.789466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0148975
• LogD (pH = 7.4): -0.9259986
• Log P: -0.9247304
• Molar Refractivity: 42.4775 cm^3
• Polarizability: 14.870209 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 188 °C; 190.9-191.3°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H8N4O

DETAILS

Sigma Aldrich - ADE000173

Other Notes
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