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Home> Hot Product Listed 1   > 1,2,4-Triazin-5-ol,3,4-dihydro-3-methyl-4-[[(4-methylphenyl)methyl]amino]-6-phenyl-
6559-91-7 structure

1,2,4-Triazin-5-ol,3,4-dihydro-3-methyl-4-[[(4-methylphenyl)methyl]amino]-6-phenyl-

Iupac Name:(5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CAS No.:6559-91-7
Molecular Weight:400.383
Molecular Formula:C12H18CLN (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1
InChkey
YVCVYCSAAZQOJI-JHQYFNNDSA-N
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
Isomers Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)
OCO5)O
Properties
Density
0.97
Melting Point
246-248°C
Refractive Index
1.616
HS Code
29349990
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H340 May cause genetic defects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:400.383g/mol
  • Molecular Formula:C12H18CLN
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:400.116
  • Monoisotopic Mass:400.116
  • Complexity:614
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:104A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:4
  • 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: AAADceB4PAAAAAAAAAAAAAAAAAAAASJAAAAwYMAAAAAAAEjBQAAAGgAACAAADRSgmAMyDoAABgCI AiDSCAACCAAgIAAAiAEGiIgdNzKGMRqicCMlwBUPuAfK6PyOoAABCAAQQADAAAYQADCAAAAAAAAA AA==
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