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Home> Hot Product Listed M   > MOLPORT-000-796-168
659-40-5 structure

MOLPORT-000-796-168

Iupac Name:4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid
CAS No.:659-40-5
Molecular Weight:606.706
Molecular Formula:C20H18N4O (isomer)
Names and Identifiers
Synonyms

AKOS030521499 MCULE-5985961651 MOLPORT-009-767-732 n-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4h,7h-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide hydrochloride

Inchi
InChI=1S/C20H26N4O2.2C2H6O4S/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;2*3-1-2-7(4,5)6/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24);2*3H,1-2H2,(H,4,5,6)
InChkey
NBVZMBLJRHUOJR-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O
Safety and Handling
HazardClass
6.1(b)
PackingGroup
III
Transport
2811
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 659-40-5 EC: MOLPORT-000-796-168 ·ECHA C&L Inventory for CAS: CAS: 659-40-5 EC: MOLPORT-000-796-168
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:606.706g/mol
  • Molecular Formula:C20H18N4O
  • Compound Is Canonicalized:True
  • Exact Mass:606.203
  • Monoisotopic Mass:606.203
  • Complexity:505
  • Rotatable Bond Count:15
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:284A^2
  • Heavy Atom Count:40
  • 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:3
  • CACTVS Substructure Key Fingerprint: AAADcfB7vABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQCAAADASl2AKxBoBABoKg AiJiIHDCCACgIAAIiAAmDJgMNqKEsRuCOCDkwBEIqAeQ0AAOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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