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Home> Hot Product Listed N   > n-[(1h-pyrazol-3-yl)methyl]-1,3-benzoxazol-2-amine
41451-91-6 structure

n-[(1h-pyrazol-3-yl)methyl]-1,3-benzoxazol-2-amine

Iupac Name:(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S,16S)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione
CAS No.:41451-91-6
Molecular Weight:747.9103
Molecular Formula:C17H22N4O4S (isomer)
Names and Identifiers
Synonyms

AKOS010189530 MCULE-9245264545 MOLPORT-011-400-574 Z644912764 ZINC40444296

Inchi
InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37-/m1/s1
InChkey
PRUSTPADOGZAML-LMXGZOGMSA-N
Canonical Smiles
CCC1C(C(C(C(=O)C(CC(C(C(C2C(COC3(O2)CC(C(C(O3)C)O)(C)OC)C(=O)O1)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)O)(C)O
Isomers Smiles
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@H]([C@H]([C@H]2[C@@H]
(CO[C@]3(O2)C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C(=O)O1)C)O[C@H]4[C@@H]([C@
H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O
Properties
Refractive Index
1.548
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:747.9103g/mol
  • Molecular Formula:C17H22N4O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:747.441
  • Monoisotopic Mass:747.441
  • Complexity:1260
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:203A^2
  • Heavy Atom Count:52
  • Defined Atom Stereocenter Count:18
  • 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: AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAkSJAAAAAAAAAAAAAAHgAACAAADXzxgAcCCAMABgAI AICQCAAAAAAAAAAAAAEIAAATEBYAgAAmQAAHIAAXAAHK7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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