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Home> Hot Product Listed P   > Pyridinium,3-(aminocarbonyl)-1-[(3-nitrophenyl)methyl]-, chloride (1:1)
83905-01-5 structure

Pyridinium,3-(aminocarbonyl)-1-[(3-nitrophenyl)methyl]-, chloride (1:1)

Iupac Name:(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CAS No.:83905-01-5
Molecular Weight:748.996
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

1-[(3-nitrophenyl)methyl]pyridin-1-ium-3-carboxamide,chlorid 3-carbamoyl-1-[(3-nitrophenyl)methyl]pyridin-1-ium chloride DTXSID10637285 NSC 56274 nsc56274 nsc-56274 Pyridinium,3-(aminocarbonyl)-1-[(3-nitrophenyl)methyl]-, chloride (9CI)

Inchi
InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21?,22+,23-,24-,25?,26?,27-,28?,29?,30+,31-,32?,33-,35?,36-,37?,38-/m1/s1
InChkey
MQTOSJVFKKJCRP-FHZDSTMTSA-N
Canonical Smiles
CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O
Isomers Smiles
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C
(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C
[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O
Properties
Melting Point
113-115℃
Boiling Point
461.1°C at 760 mmHg
Refractive Index
1.536
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Pliva Hrvatska doo 2014
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

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:748.996g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:4
  • Exact Mass:748.509
  • Monoisotopic Mass:748.509
  • Complexity:1150
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:180A^2
  • Heavy Atom Count:52
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:8
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAACAAADXzxgAcCCAMABgAI AACQCAAAAAAAAAAAAAEIAAATEBYAgAAmQAAHIACXAAH4/P7OAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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  • Fax:0086-27-59524646
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-27-13407111142
  • Fax:86-27-13407111142
  • Tel:86-571-87396430
  • Fax:86-571-87396431
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