3-[(pyridin-3-ylmethyl)amino]propanehydrazide

• ChemBase ID: 24294
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: C(=O)(CCNCc1cnccc1)NN
• Canonical SMILES: NNC(=O)CCNCc1cccnc1
• InChI: InChI=1S/C9H14N4O/c10-13-9(14)3-5-12-7-8-2-1-4-11-6-8/h1-2,4,6,12H,3,5,7,10H2,(H,13,14)
• InChIKey: AAFLSWRTWXIYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-3-ylmethyl)amino]propanehydrazide
• IUPAC Traditional name: 3-[(pyridin-3-ylmethyl)amino]propanehydrazide
• Synonyms: 3-[(3-Pyridinylmethyl)amino]propanohydrazide

Database IDs

• MDL Number: MFCD10687260
• PubChem SID: 160987601
• PubChem CID: 28306991

CALCULATED PROPERTIES

• Acid pKa: 12.579789
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9748836
• LogD (pH = 7.4): -2.3498328
• Log P: -1.0745001
• Molar Refractivity: 54.2394 cm^3
• Polarizability: 20.955114 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false