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Home> Hot Product Listed K   > KBBHBYYQAYSQQA-UHFFFAOYSA-N
188416-20-8 structure

KBBHBYYQAYSQQA-UHFFFAOYSA-N

Iupac Name:3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CAS No.:188416-20-8
Molecular Weight:420.217
Molecular Formula:C21H23CLN4O2S (isomer)
Names and Identifiers
Synonyms

12A-109 2-cyano-n'-(cyanoacetyl)acetohydrazide acetic acid, 2-cyano-, 2-(2-cyanoacetyl)hydrazide AKOS005079617 MOLPORT-002-855-985 ZINC3189645

Inchi
InChI=1S/C16H13ClF3N5O.ClH/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19;/h2-4,6-9,26H,5H2,1H3;1H
InChkey
ISUMRMYBGZGUMY-UHFFFAOYSA-N
Canonical Smiles
CC(C1=C(C(=NC=N1)Cl)F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O.Cl
Properties
Vapour
5.69E-13mmHg at 25°C
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Medichem Manufacturing (Malta) Limited 2010
Medichem S.A. 2015
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Serious eye damage, Category 1

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H318 Causes serious eye damage

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

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

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P201 Obtain special instructions before use.

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

Response

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

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:420.217g/mol
  • Molecular Formula:C21H23CLN4O2S
  • Compound Is Canonicalized:True
  • Exact Mass:419.053
  • Monoisotopic Mass:419.053
  • Complexity:481
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:76.7A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccB7oYAGAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHwIICAAADU7Bniw3kJYIEgCi AyRjZACSgCsxhKAd2CA4TpiKLiLB29GEdAhuwANY2CeQ0OIOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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