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Home> Hot Product Listed T   > T6756781
85223-10-5 structure

T6756781

Iupac Name:2'-[benzyl-[(4-chlorophenyl)methyl]amino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CAS No.:85223-10-5
Molecular Weight:657.251
Molecular Formula:C26H23CLFN3O3S (isomer)
Names and Identifiers
Synonyms

MCULE-6464359515 MOLPORT-009-092-884 n-(3-{[2-(cyclopropylformamido)acetamido]methyl}phenyl)pyridine-2-carboxamide Z758038994 ZINC58163154

Inchi
InChI=1S/C42H41ClN2O3/c1-3-5-24-44(25-6-4-2)34-20-22-37-40(27-34)47-39-23-21-33(26-38(39)42(37)36-15-11-10-14-35(36)41(46)48-42)45(28-30-12-8-7-9-13-30)29-31-16-18-32(43)19-17-31/h7-23,26-27H,3-6,24-25,28-29H2,1-2H3
InChkey
YZKTWIRRQGRPGE-UHFFFAOYSA-N
Canonical Smiles
CCCCN(CCCC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=CC(=C5)N(CC6=CC=CC=C6)CC7=CC=C(C=C7)Cl
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 85223-10-5 EC: T6756781 ·ECHA C&L Inventory for CAS: CAS: 85223-10-5 EC: T6756781
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:657.251g/mol
  • Molecular Formula:C26H23CLFN3O3S
  • Compound Is Canonicalized:True
  • Exact Mass:656.281
  • Monoisotopic Mass:656.281
  • Complexity:1020
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:42A^2
  • Heavy Atom Count:48
  • 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: AAADcfB/MAAEAAAAAAAAAAAAAAAAASAAAAA0YMGDAAAAAEiRVAAAHgIAAAAADE7BmCQyzoMABACI AiTSSACCCAAlJwAIiAEObsgMJzLFt5uGOSjnwBnI6Ye62POOjEAAQgAYAAAYgACEADAAAAAAAAAA AA==
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