5-(piperidin-1-ylmethyl)furan-2-carbohydrazide

• ChemBase ID: 35632
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1(C(=O)NN)oc(cc1)CN1CCCCC1
• Canonical SMILES: NNC(=O)c1ccc(o1)CN1CCCCC1
• InChI: InChI=1S/C11H17N3O2/c12-13-11(15)10-5-4-9(16-10)8-14-6-2-1-3-7-14/h4-5H,1-3,6-8,12H2,(H,13,15)
• InChIKey: LOYHPTLRLLWTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-ylmethyl)furan-2-carbohydrazide
• IUPAC Traditional name: 5-(piperidin-1-ylmethyl)furan-2-carbohydrazide
• Synonyms: 5-(Piperidin-1-ylmethyl)-2-furohydrazide

Database IDs

• MDL Number: MFCD02766557
• PubChem SID: 160998939
• PubChem CID: 3621158

CALCULATED PROPERTIES

• Acid pKa: 11.936073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9455259
• LogD (pH = 7.4): -0.22229224
• Log P: 0.29942107
• Molar Refractivity: 62.5736 cm^3
• Polarizability: 23.321815 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false