2-nitro-5-(piperidin-1-yl)benzohydrazide

• ChemBase ID: 42819
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: c1(c([N+](=O)[O-])ccc(c1)N1CCCCC1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(ccc1[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C12H16N4O3/c13-14-12(17)10-8-9(4-5-11(10)16(18)19)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,13H2,(H,14,17)
• InChIKey: YPXWAFUPOBRYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(piperidin-1-yl)benzohydrazide
• IUPAC Traditional name: 2-nitro-5-(piperidin-1-yl)benzohydrazide
• Synonyms: 2-Nitro-5-piperidinobenzenecarbohydrazide

Database IDs

• MDL Number: MFCD12025870
• PubChem SID: 162047582
• PubChem CID: 40148066

CALCULATED PROPERTIES

• Acid pKa: 12.186445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4252071
• LogD (pH = 7.4): 1.4257907
• Log P: 1.4258046
• Molar Refractivity: 73.5158 cm^3
• Polarizability: 26.13116 Å^3
• Polar Surface Area: 104.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%