3-chloro-6-(pyrrolidin-1-yl)pyridazine

• ChemBase ID: 34086
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: c1c(nnc(c1)N1CCCC1)Cl
• Canonical SMILES: Clc1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C8H10ClN3/c9-7-3-4-8(11-10-7)12-5-1-2-6-12/h3-4H,1-2,5-6H2
• InChIKey: NYOJAXJOBBCOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(pyrrolidin-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(pyrrolidin-1-yl)pyridazine
• Synonyms: 3-Chloro-6-pyrrolidin-1-ylpyridazine; 3-Chloro-6-(pyrrolidin-1-yl)pyridazine 97%; 3-Chloro-6-(1-pyrrolidinyl)pyridazine; 3-chloro-6-(1-pyrrolidinyl)pyridazine; 3-Chloro-6-pyrrolidin-1-yl-pyridazine; 3-chloro-6-(pyrrolidin-1-yl)pyridazine; 3-氯-6-(1-吡咯烷基)哒嗪

Database IDs

• CAS Number: 66346-85-8
• MDL Number: MFCD05864735
• PubChem SID: 160997393
• PubChem CID: 7020363

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7081329
• LogD (pH = 7.4): 1.7083217
• Log P: 1.7083242
• Molar Refractivity: 51.9136 cm^3
• Polarizability: 18.284334 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-131 °C; 128 - 130°C
• Partition Coefficient: 2.761
• Hydrophobicity(logP): 1.669

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H10ClN3

DETAILS

Sigma Aldrich - 705519

Packaging
1, 5 g in glass bottle