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Home> Hot Product Listed M   > MOLPORT-009-027-427
56180-94-0 structure

MOLPORT-009-027-427

Iupac Name:(3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CAS No.:56180-94-0
Molecular Weight:645.608
Molecular Formula:C19H14FN3O3S2 (isomer)
Names and Identifiers
Synonyms

6-(4-acetylpiperazine-1-carbonyl)-2-(2,5-dimethylphenyl)-2,3,4,5-tetrahydropyridazin-3-one AKOS017061117 MCULE-3481239804 Z28262870 ZINC42630031

Inchi
InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1
InChkey
XUFXOAAUWZOOIT-UGEKTDRHSA-N
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Isomers Smiles
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]
2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@
H]([C@H]4O)O)O)CO
Properties
Melting Point
165-170°C
Refractive Index
1.689
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 56180-94-0 EC: MOLPORT-009-027-427 ·ECHA C&L Inventory for CAS: CAS: 56180-94-0 EC: MOLPORT-009-027-427
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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:645.608g/mol
  • Molecular Formula:C19H14FN3O3S2
  • Compound Is Canonicalized:True
  • Exact Mass:645.248
  • Monoisotopic Mass:645.248
  • Complexity:962
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:14
  • Hydrogen Bond Acceptor Count:19
  • Topological Polar Surface Area:321A^2
  • Heavy Atom Count:44
  • Defined Atom Stereocenter Count:18
  • 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: AAADcfB6PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEAAAAAAAAAAAAAHgAQCAAADDzxgAcCCALABgCA AiBCAACAAAAgAAAACIAIAAgTFAIAgQAnUAAH0ACfEAPw4CwAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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