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Home> Hot Product Listed M   > MOLPORT-007-870-240
14487-05-9 structure

MOLPORT-007-870-240

CAS No.:14487-05-9
Molecular Weight:753.798
Molecular Formula:C19H30N2O2 (isomer)
Names and Identifiers
Synonyms

AKOS002059918 F3222-1326 MCULE-8201830082 n-cyclopropyl-4-((2-((2-((2-ethylphenyl)amino)-2-oxoethyl)thio)-4-oxoquinazolin-3(4h)-yl)methyl)benzamide n-cyclopropyl-4-{[2-({2-[(2-ethylphenyl)amino]-2-oxoethyl}thio)-4-oxoquinazolin-3(4h)-yl]methyl}benzamide ZINC33058631

Inchi
InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10?,14-13?,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1
InChkey
RAFHKEAPVIWLJC-PWUSGVNSSA-N
Canonical Smiles
CC1C=CC=C(C(=O)NC2=CC3(C4=C5C(=C(C(=C4C2=O)O)C)OC(C5=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)OCC(=O)O3)C
Isomers Smiles
C[C@H]1/C=C/C=C(\C(=O)NC2=CC3(C4=C5C(=C(C(=C4C2=O)O)C)O[C@@](C5=O)(O/C=
C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)
OCC(=O)O3)/C
Properties
Melting Point
171°C (dec.)
Refractive Index
1.607
Alpha
D20 +71.5° (c = 1 in dioxane)
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
OLON Spa 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 single exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H371 May cause damage to organs

Precautionary statement(s)
Prevention

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

P264 Wash ... thoroughly after handling.

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

Response

P308+P311 IF exposed or concerned: Call a POISON CENTER/doctor/...

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:753.798g/mol
  • Molecular Formula:C19H30N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:753.3
  • Monoisotopic Mass:753.3
  • Complexity:1640
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:213A^2
  • Heavy Atom Count:54
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:2
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAAAAASJAAAAwQAAAAAAAAAABAAAAHgAQCAAADRyhmAICDoLABgCI AqXSWAKCCAAkIgAIiAHECMgdNzaGtT+meWCl5BWOuYf6/v7u4AADCAAYAADAAAYQADAAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-25-83697070
  • Fax:86-25-83453275
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-27-83214668
  • Fax:86-27-83214668
  • Tel:+86-025-58535435
  • Fax:
  • Tel:86-312-18103315327
  • Fax:86-312-18103315327
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:86-21-61723543
  • Fax:86-21-33250189
  • Tel:86-311-66600578
  • Fax:86-311-66600576
 
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