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Home> Hot Product Listed M   > MOLPORT-006-334-249
133454-47-4 structure

MOLPORT-006-334-249

Iupac Name:1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CAS No.:133454-47-4
Molecular Weight:426.488
Molecular Formula:C11H13N3O2S (isomer)
Names and Identifiers
Synonyms

2-(3-methyl-1h-1,2,4-triazol-5-yl)-8-(tetrahydrofuran-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9(2h,8h)-dione AKOS003174295 AKOS016279320 MCULE-8257370431 MOLPORT-015-161-328 STK978559 STOCK6S-96233

Inchi
InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
InChkey
XMXHEBAFVSFQEX-UHFFFAOYSA-N
Canonical Smiles
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC
Properties
Melting Point
118-120°C
Vapour
4.6E-14mmHg at 25°C
Refractive Index
1.57
HS Code
29349990
Safety and Handling
Risk Statements
11-23/24/25-39/23/24/25
Safety Statements
16-36/37-45
Hazard Note
H301; H413
Transport
UN2811 - class 6.1 - PG 3 - EHS - Toxic solids, organic, n.o.s., HI: all
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 133454-47-4 EC: MOLPORT-006-334-249 ·ECHA C&L Inventory for CAS: CAS: 133454-47-4 EC: MOLPORT-006-334-249
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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:426.488g/mol
  • Molecular Formula:C11H13N3O2S
  • Compound Is Canonicalized:True
  • Exact Mass:426.195
  • Monoisotopic Mass:426.195
  • Complexity:586
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:64.8A^2
  • Heavy Atom Count:31
  • 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: AAADceB7OQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwAEAAAADQzhng4yhtMQBACp A6RyQgCCCAAkIAAomCE+zNoNJrqEtZuGOaLmwBmK6ceazPDOIAABAAAIQABAAAIAABCAAAAAAAAA AA==
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