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Home> Hot Product Listed M   > MCULE-4794929680
65277-42-1 structure

MCULE-4794929680

Iupac Name:2,2,2-trideuterio-1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CAS No.:65277-42-1
Molecular Weight:534.452
Molecular Formula:C19H19BRN4O (isomer)
Names and Identifiers
Synonyms

4-chloro-5-[(1-hydroxypropan-2-yl)amino]-2-[5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydropyridazin-3-one MOLPORT-020-110-930 Z358277364

Inchi
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1/i1D3
InChkey
XMAYWYJOQHXEEK-SIULDFEJSA-N
Canonical Smiles
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
Isomers Smiles
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=
C5)Cl)Cl
Properties
Melting Point
146℃
Vapour
6.41X10-14 mm Hg at 25 deg C (est)
Refractive Index
-10.5 ° (C=0.4, CHCl3)
Safety and Handling
Risk Statements
R25
Safety Statements
S36;S45
HazardClass
6.1(b)
Hazard Note
H301; H360F; H373; H410
PackingGroup
III
Transport
UN 2811
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 65277-42-1 EC: MCULE-4794929680 ·ECHA C&L Inventory for CAS: CAS: 65277-42-1 EC: MCULE-4794929680
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P273 Avoid release to the environment.

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.

Response

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

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

P330 Rinse mouth.

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:534.452g/mol
  • Molecular Formula:C19H19BRN4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.3
  • Exact Mass:533.168
  • Monoisotopic Mass:533.168
  • Complexity:735
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:69.1A^2
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:3
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7uAAGAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAAAB0AAAHgIAAAAADB7hmiY/3pcMFACo AjV3dACCiC0xN6AJyAAefoifbiLFu5u3OCjtxhPe6CewwKAOBEAAAACBAAAIgAAAAQIAAAAAAAAA AA==
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