Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed A   > AKOS017260080
100286-90-6 structure

AKOS017260080

CAS No.:100286-90-6
Molecular Weight:623.147
Molecular Formula:C18H16CL2O2 (isomer)
Names and Identifiers
Synonyms

ethyl 4-amino-2-(2-cyanoethylsulfanyl)pyrimidine-5-carboxylate

Inchi
InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1
InChkey
GURKHSYORGJETM-WAQYZQTGSA-N
Canonical Smiles
CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7.Cl
Isomers Smiles
CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)OC(=O)N6CCC
(CC6)N7CCCCC7.Cl
Properties
Melting Point
250-256℃ (dec.)
Vapour
1.31E-32mmHg at 25°C
Refractive Index
67.7 ° (C=1, H2O)
HS Code
29399990
Safety and Handling
Risk Statements
R22
Hazard Note
H302
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 100286-90-6 EC: AKOS017260080 ·ECHA C&L Inventory for CAS: CAS: 100286-90-6 EC: AKOS017260080
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:623.147g/mol
  • Molecular Formula:C18H16CL2O2
  • Compound Is Canonicalized:True
  • Exact Mass:622.256
  • Monoisotopic Mass:622.256
  • Complexity:1200
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:113A^2
  • Heavy Atom Count:44
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB/uAAEAAAAAAAAAAAAAAAAAWAAAAA8WLECAAAAAFix8AAAHgAACAAADGzhngYyzvMIFgCo AyXyXAKCiCAhIiAImCF+bNgNZvbE8Zuecihm5hHL+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAA AA==
Recommended Suppliers
  • Tel:86-571-87670983
  • Fax:86-571-86821328
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-27-83214668
  • Fax:86-27-83214668
  • Tel:+86-025-58535435
  • Fax:
  • Tel:86-1732-7098554
  • Fax:86-1732-7098554
  • Tel:86-574-89212210
  • Fax:86-574-89212215
Recommended Suppliers
  • Tel:86-571-87670983
  • Fax:86-571-86821328
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-27-83214668
  • Fax:86-27-83214668
  • Tel:+86-025-58535435
  • Fax:
  • Tel:86-1732-7098554
  • Fax:86-1732-7098554
  • Tel:86-574-89212210
  • Fax:86-574-89212215
 
<