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6-ethoxy-n-(2-(imidazo[2,1-b]thiazol-6-yl)phenyl)pyridazine-3-carboxamide structure
6-ethoxy-n-(2-(imidazo[2,1-b]thiazol-6-yl)phenyl)pyridazine-3-carboxamide structure

6-ethoxy-n-(2-(imidazo[2,1-b]thiazol-6-yl)phenyl)pyridazine-3-carboxamide

Iupac Name:4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CAS No.: 763113-22-0
Molecular Weight:434.46300
Modify Date.: 2022-02-11 18:23
1. Names and Identifiers
1.1 Name
6-ethoxy-n-(2-(imidazo[2,1-b]thiazol-6-yl)phenyl)pyridazine-3-carboxamide
1.2 Synonyms

AKOS024569980 F6469-0347 MOLPORT-030-077-406 ZINC206895050

1.3 CAS No.
763113-22-0
1.4 CID
23725625
1.5 Molecular Formula
C9H5ClF2N2O2 (isomer)
1.6 Inchi
InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
1.7 InChkey
FDLYAMZZIXQODN-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F
1.9 Isomers Smiles
C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F
2. Properties
3.1 Refractive index
1.702
3.1 Precise Quality
434.17500
3.1 PSA
86.37000
3.1 logP
2.22320
3. Safety and Handling
4.1 Risk Statements
22-38-37-36
4.1 Safety Statements
22-38-37-36
4.1 Hazard Class
IRRITANT
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Reproductive toxicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H360 May damage fertility or the unborn child

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

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

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

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 434.46300g/mol
  • Molecular Formula: C9H5ClF2N2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.9
  • Exact Mass: 434.17541877
  • Monoisotopic Mass: 434.17541877
  • Complexity: 790
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 82.1
  • Heavy Atom Count: 32
  • Defined Atom Stereocenter Count: 0
  • 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: AAADceB7sQAAAAAAAAAAAAAAGAAAAAAAAAA8YIEAAAAAAACBQAAAHwAYAAAADQjBmAwwAINiAACoAyFyEACSAAAkAAAaiAE4BNgIYLKAlRGUIQhgjgCIiYcYiMCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==
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