methyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate

• ChemBase ID: 41351
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: N1(c2nnc(cc2)Cl)CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H14ClN3O2/c1-17-11(16)8-4-6-15(7-5-8)10-3-2-9(12)13-14-10/h2-3,8H,4-7H2,1H3
• InChIKey: HPDABTZAYLFFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate
• Synonyms: methyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate; 1-(6-Chloro-3-pyridazinyl)piperidine-4-carboxylic acid methyl ester; Methyl 1-(6-chloro-3-pyridazinyl)piperidine-4-carboxylate; Methyl 1-(6-chloro-3-pyridazinyl)-4-piperidinecarboxylate; 1-(6-氯-3-哒嗪基)哌啶-4-甲酸甲酯

Database IDs

• CAS Number: 339276-34-5
• MDL Number: MFCD00664522
• PubChem SID: 162046114
• PubChem CID: 2763914

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5213404
• LogD (pH = 7.4): 1.521529
• Log P: 1.5215313
• Molar Refractivity: 67.5236 cm^3
• Polarizability: 24.63255 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: >95%