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Home> Hot Product Listed S   > STK824681
39562-70-4 structure

STK824681

Iupac Name:5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CAS No.:39562-70-4
Molecular Weight:360.366
Molecular Formula:C12H12CLN3O4 (isomer)
Names and Identifiers
Synonyms

1-{[6-(4-fluorophenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}piperidine 6-[(4-fluorophenoxy)methyl]-3-(1-piperidinylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 6-[(4-fluorophenoxy)methyl]-3-(piperidin-1-ylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole AKOS005635446 AO-365/43463112 BG00679272 jrejwuroxvhtcb-uhfffaoysa-n MCULE-9714074699 MOLPORT-008-323-327 STOCK6S-97403 ZINC39389239

Inchi
InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
InChkey
PVHUJELLJLJGLN-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C
Properties
Melting Point
156 - 160 C
Refractive Index
1.579
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S36
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 39562-70-4 EC: STK824681 ·ECHA C&L Inventory for CAS: CAS: 39562-70-4 EC: STK824681
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H312 Harmful in contact with skin

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

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:360.366g/mol
  • Molecular Formula:C12H12CLN3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.9
  • Exact Mass:360.132
  • Monoisotopic Mass:360.132
  • Complexity:661
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:110A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAUAAAADQihmAIyyILQRACJ AiTSSwCCAAAgAgAoiAEAZMoIJDKAsZGCMABkkACI6UeY7uiOgAAAQAAAAAAAAACAAAAAAAAAAAAA AA==
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