Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed T   > T6545844
152612-85-6 structure

T6545844

CAS No.:152612-85-6
Molecular Weight:822.585
Molecular Formula:C14H21N3O3S (isomer)
Names and Identifiers
Synonyms

4-(4-hydroxyphenyl)-n-({5h,6h,7h-pyrrolo[2,1-c][1,2,4]triazol-3-yl}methyl)-1,2,3,6-tetrahydropyridine-1-carboxamide MCULE-8789638576 MOLPORT-009-528-527 Z493345536 ZINC40487717

Inchi
InChI=1S/2C17H21NO4.2BrH.3H2O/c2*1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;;/h2*2-6,11-16,19H,7-9H2,1H3;2*1H;3*1H2/t2*11?,12-,13-,14+,15+,16-;;;;;/m11...../s1
InChkey
VTPLKBFKUNWIDR-CEZXFDJLSA-N
Canonical Smiles
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br.Br
Isomers Smiles
CN1[C@@H]2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.CN1[C@@H]
2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.O.O.O.Br.Br
Properties
Vapour
2.87E-09mmHg at 25°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:822.585g/mol
  • Molecular Formula:C14H21N3O3S
  • Compound Is Canonicalized:True
  • Exact Mass:822.176
  • Monoisotopic Mass:820.178
  • Complexity:418
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:13
  • Heavy Atom Count:49
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:7
Recommended Suppliers
  • Tel:+(44) 1492 539 645
  • Fax:+(44) 1492 539 645
Recommended Suppliers
  • Tel:+(44) 1492 539 645
  • Fax:+(44) 1492 539 645
 
<