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Home> Hot Product Listed 3   > 3,6-Dichloro-2-(5-chloro-2-thienyl)imidazo[1,2-b]pyridazine
23513-14-6 structure

3,6-Dichloro-2-(5-chloro-2-thienyl)imidazo[1,2-b]pyridazine

Iupac Name:(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
CAS No.:23513-14-6
Molecular Weight:294.38600
Molecular Formula:C2CL2NS2.CL (isomer)
Names and Identifiers
Synonyms

Imidazo[1,2-b]pyridazine, 3,6-dichloro-2-(5-chloro-2-thienyl)-

Inchi
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1
InChkey
NLDDIKRKFXEWBK-AWEZNQCLSA-N
Canonical Smiles
CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Isomers Smiles
CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Properties
Density
1.68
Melting Point
30 - 32ºC
Boiling Point
357.6 °C at 760 mmHg
Vapour
5.39E-09mmHg at 25°C
Refractive Index
1.5224
Flash Point
231.1 °C
HS Code
2914509090
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26; S36
Transport
UN 2811 6.1 / PGIII
Specification

The 3,6-Dichloro-2-(5-chloro-2-thienyl)imidazo[1,2-b]pyridazine,  with CAS registry number 483367-55-1, has the systematic name of 3,6-dichloro-2-(5-chlorothiophen-2-yl)imidazo[1,2-b]pyridazine. Besides this, it is also called imidazo[1,2-b]pyridazine, 3,6-dichloro-2-(5-chloro-2-thienyl)-. And the chemical formula of this chemical is C10H4Cl3N3S.

Physical properties of 3,6-Dichloro-2-(5-chloro-2-thienyl)imidazo[1,2-b]pyridazine: (1)ACD/LogP: 4.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.16; (4)ACD/LogD (pH 7.4): 4.16; (5)ACD/BCF (pH 5.5): 851.42; (6)ACD/BCF (pH 7.4): 851.43; (7)ACD/KOC (pH 5.5): 4355.09; (8)ACD/KOC (pH 7.4): 4355.12; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.43 Å2; (13)Index of Refraction: 1.795; (14)Molar Refractivity: 72.65 cm3; (15)Molar Volume: 170.7 cm3; (16)Polarizability: 28.8×10-24cm3; (17)Surface Tension: 65.4 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc3sc(c2nc1ccc(Cl)nn1c2Cl)cc3
(2)InChI: InChI=1/C10H4Cl3N3S/c11-6-2-4-8-14-9(10(13)16(8)15-6)5-1-3-7(12)17-5/h1-4H
(3)InChIKey: BKFQPHFPGRTGPB-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H4Cl3N3S/c11-6-2-4-8-14-9(10(13)16(8)15-6)5-1-3-7(12)17-5/h1-4H
(5)Std. InChIKey: BKFQPHFPGRTGPB-UHFFFAOYSA-N

Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:294.38600g/mol
  • Molecular Formula:C2CL2NS2.CL
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:294.183
  • Monoisotopic Mass:294.183
  • Complexity:293
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:66.8A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAABgCI AqBSAAACCAAgIAAIiAEGiIgNNjaGMRqAcCMk4BELuAeIyPCOIAABAAAAQABAAAIAAACAAAAAAAAA AA==
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