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Home> Hot Product Listed 7   > 7-hydroxy-6-methoxy-2-oxo-2h-chromene-3-carboxylic acid
152459-95-5 structure

7-hydroxy-6-methoxy-2-oxo-2h-chromene-3-carboxylic acid

Iupac Name:4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CAS No.:152459-95-5
Molecular Weight:493.615
Molecular Formula:C11H13NO2 (isomer)
Names and Identifiers
Synonyms

2-oxo-6-methoxy-7-hydroxy-2h-1-benzopyran-3-carboxylic acid CHEMBL3318215

Inchi
InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
InChkey
KTUFNOKKBVMGRW-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
Properties
Melting Point
208-210°C (dec.)
Vapour
6.03E-24mmHg at 25°C
HS Code
29339900
Safety and Handling
Safety Statements
24/25
HazardClass
6.1
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
Pliva Hrvatska doo 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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/...

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

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.

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:493.615g/mol
  • Molecular Formula:C11H13NO2
  • Compound Is Canonicalized:True
  • Exact Mass:493.259
  • Monoisotopic Mass:493.259
  • Complexity:706
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:86.3A^2
  • Heavy Atom Count:37
  • 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: AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAAB9AAAHgAQAAAADAjBngQ/0JfIEACo AzV3dACCgCk1AqAJ2CE4ZNiIaPLA3dGUJQholALIyacYiACOSAAAAAQCAACQAAAACAQAAAAAAAAA AA==
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  • Fax:+86-0592-5567629
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