2-methoxypyridine-4-carbohydrazide

• ChemBase ID: 44549
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: C(=O)(c1cc(ncc1)OC)NN
• Canonical SMILES: NNC(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C7H9N3O2/c1-12-6-4-5(2-3-9-6)7(11)10-8/h2-4H,8H2,1H3,(H,10,11)
• InChIKey: QYNSUWDAHGNROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyridine-4-carbohydrazide
• IUPAC Traditional name: 2-methoxy isoniazid
• Synonyms: 2-Methoxyisonicotinohydrazide

Database IDs

• CAS Number: 19353-97-0
• MDL Number: MFCD01747192
• PubChem SID: 162049312
• PubChem CID: 322551

CALCULATED PROPERTIES

• Acid pKa: 13.241737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2542631
• LogD (pH = 7.4): -0.25348622
• Log P: -0.25347576
• Molar Refractivity: 44.2403 cm^3
• Polarizability: 16.261435 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%