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Home> Hot Product Listed C   > chembl3264996
50-23-7 structure

chembl3264996

CAS No.:50-23-7
Molecular Weight:362.4599
Molecular Formula:C10H13N3O2 (isomer)
Names and Identifiers
Synonyms

bdbm50015455 methyl 4-(3-(8-((3,4-dimethoxyphenyl)amino)imidazo[1,2-a]pyrazin-6-yl)benzamido)benzoate SCHEMBL4323328 ZINC145217152

Inchi
InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChkey
JYGXADMDTFJGBT-NDNUHCHRSA-N
Canonical Smiles
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Isomers Smiles
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)
C)O
Properties
Melting Point
213-220℃
Boiling Point
140.4°C at 760 mmHg
Refractive Index
1.594
Alpha
166 o (C=1, C2H5OH 25 oC)
Safety and Handling
Risk Statements
R62;R63
Safety Statements
S36/37;S45
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 JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
BIOFER SpA 2013
Farmabios Spa 2013
NEWCHEM S.P.A. 2013
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

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

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:362.4599g/mol
  • Molecular Formula:C10H13N3O2
  • XLogP3-AA:1.6
  • Exact Mass:362.209324
  • Monoisotopic Mass:362.209324
  • Complexity:684
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:94.8
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Recommended Suppliers
  • Tel:86-27-13407111142
  • Fax:86-27-13407111142
  • Tel:+86-025-58535435
  • Fax:
  • Tel:+86-571-85134551
  • Fax:
  • Tel:+86-519-86339586,13584329896
  • Fax:
  • Tel:1-631-398-3562
  • Fax:1-631-207-8356
  • Tel:0086-027-88042901
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