(1R,5S)-3-(6-chloropyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane dihydrochloride

• ChemBase ID: 155074
• Molecular Formular: C10H15Cl3N4
• Molecular Mass: 297.6119
• Monoisotopic Mass: 296.03622954
• SMILES: c1cc(nnc1N1C[C@H]2CC[C@@H](C1)N2)Cl.Cl.Cl
• Canonical SMILES: Clc1ccc(nn1)N1C[C@@H]2CC[C@H](C1)N2.Cl.Cl
• InChI: InChI=1S/C10H13ClN4.2ClH/c11-9-3-4-10(14-13-9)15-5-7-1-2-8(6-15)12-7;;/h3-4,7-8,12H,1-2,5-6H2;2*1H/t7-,8+
• InChIKey: FMBGHZXNKMHVDT-QFHMQQKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-(6-chloropyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane dihydrochloride
• IUPAC Traditional name: (1R,5S)-3-(6-chloropyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane dihydrochloride
• Synonyms: 3-(6-Chloro-3-pyridazinyl)-3,8-diazabicyclo[3.2.1]octane dihydrochloride; DBO-83

Database IDs

• CAS Number: 195211-53-1
• MDL Number: MFCD03452917
• PubChem SID: 24278387; 162249212
• PubChem CID: 16219278

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9076555
• LogD (pH = 7.4): -0.9902527
• Log P: 1.29193
• Molar Refractivity: 62.0094 cm^3
• Polarizability: 22.762362 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble38 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CHRNA1(1134), CHRNA10(57053), CHRNA2(1135), CHRNA3(1136), CHRNA4(1137), CHRNA5(1138), CHRNA6(8973), CHRNA7(1139), CHRNA9(55584), CHRNB1(1140), CHRNB2(1141), CHRNB3(1142), CHRNB4(1143)

Product Information

• Empirical Formula (Hill Notation): C10H13ClN4 · 2HCl

DETAILS

Sigma Aldrich - D7938

Biochem/physiol Actions
Novel nicotinic acetylcholine receptor agonist, structurally related to epibatidine, with antinociceptive properties in rodents.