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Home> Hot Product Listed S   > STOCK2S-86568
6980-18-3 structure

STOCK2S-86568

Iupac Name:2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid
CAS No.:6980-18-3
Molecular Weight:379.36
Molecular Formula:C18H16CLIN2O2 (isomer)
Names and Identifiers
Synonyms

AC1LULT8 AKOS002161041 c21h18cln3o4s3 ethyl 2-[({[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-4,5-dimethylthiophene-3-carboxylate ethyl 2-[[2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate MCULE-1579111754 MOLPORT-000-417-743 ST50032709 STK945093 ZINC1798806

Inchi
InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-/m1/s1
InChkey
PVTHJAPFENJVNC-UQTMRZPGSA-N
Canonical Smiles
CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N
Isomers Smiles
C[C@@H]1[C@H](C[C@@H]([C@H](O1)OC2[C@@H]([C@H](C([C@@H]([C@@H]2O)O)O)O)
O)N)N=C(C(=O)O)N
Properties
Melting Point
203 deg C (dec)
Vapour
2.04E-18mmHg at 25°C
Refractive Index
1.5700 (estimate)
Safety and Handling
Safety Statements
22-24/25-26
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 6980-18-3 EC: STOCK2S-86568 ·ECHA C&L Inventory for CAS: CAS: 6980-18-3 EC: STOCK2S-86568
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:379.36g/mol
  • Molecular Formula:C18H16CLIN2O2
  • Compound Is Canonicalized:True
  • Exact Mass:379.159
  • Monoisotopic Mass:379.159
  • Complexity:532
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:221A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:8
  • 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: AAADceBzPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAAAAAAAHgAQCAAACDzxgAcDCAJABgAo AAKwLAQAAAEAAAAAAICAAAATEAIAwAAjQAAFEAAHAAHwYAwAAAAAAAAAAAACAAAQAACAAAAAAAAA AA==
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