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Home> Hot Product Listed T   > T6489114
1553-34-0 structure

T6489114

Iupac Name:1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine;hydrochloride
CAS No.:1553-34-0
Molecular Weight:345.929
Molecular Formula:C12H18N2OS (isomer)
Names and Identifiers
Synonyms

2-(phenylformamido)-n-{[6-(1h-pyrazol-1-yl)pyridin-3-yl]methyl}acetamide MCULE-4353283571 MOLPORT-009-163-929 Z241349290 ZINC40488720

Inchi
InChI=1S/C20H23NS.ClH/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20;/h2-5,8-11,15,18H,6-7,12-14H2,1H3;1H
InChkey
RSXZRFHNNTTWCB-UHFFFAOYSA-N
Canonical Smiles
CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24.Cl
Properties
Vapour
2.99E-07mmHg at 25°C
Safety and Handling
Safety Statements
Poison by ingestion, intraperitoneal, subcutaneous and intravenous routes. When heated to decomposition it emits very toxic fumes of NOx, SOx, and HCl.
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 1553-34-0 EC: T6489114 ·ECHA C&L Inventory for CAS: CAS: 1553-34-0 EC: T6489114
Computational chemical data
  • Molecular Weight:345.929g/mol
  • Molecular Formula:C12H18N2OS
  • Compound Is Canonicalized:True
  • Exact Mass:345.132
  • Monoisotopic Mass:345.132
  • Complexity:349
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:28.5A^2
  • Heavy Atom Count:23
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB6AABEAAAAAAAAAAAAAAAAAAAAAAA8aIEAAAAAAACRQAAAHAQAAAAADQDBWAQyAYMAAAiA AiBCAAACAAAgCBAIiBgIAIgIICKgkRCEIAAggACoiAcQgMAOgAAAAAAEAAAAAAAAAAgAAAAAAAAA AA==
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