1-(6-chloropyridazin-3-yl)piperidine-4-carbohydrazide

• ChemBase ID: 41057
• Molecular Formular: C10H14ClN5O
• Molecular Mass: 255.70406
• Monoisotopic Mass: 255.08868777
• SMILES: N1(c2nnc(cc2)Cl)CCC(C(=O)NN)CC1
• Canonical SMILES: NNC(=O)C1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C10H14ClN5O/c11-8-1-2-9(15-14-8)16-5-3-7(4-6-16)10(17)13-12/h1-2,7H,3-6,12H2,(H,13,17)
• InChIKey: PBPIMJLCUGTDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)piperidine-4-carbohydrazide
• Synonyms: 1-(6-Chloro-3-pyridazinyl)-4-piperidinecarbohydrazide

Database IDs

• MDL Number: MFCD00794640
• PubChem SID: 162045820
• PubChem CID: 2763785

CALCULATED PROPERTIES

• Acid pKa: 11.606716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26951241
• LogD (pH = 7.4): 0.27216002
• Log P: 0.27221903
• Molar Refractivity: 69.0608 cm^3
• Polarizability: 24.659996 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211 °C; 209-211°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%