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Home> Hot Product Listed 3   > 3-{[(E)-(4-methoxyphenyl)methylidene]amino}-2,3-dihydro-4H-[1,2,3]triazino[5,4-b]indol-4-one
69-74-9 structure

3-{[(E)-(4-methoxyphenyl)methylidene]amino}-2,3-dihydro-4H-[1,2,3]triazino[5,4-b]indol-4-one

Iupac Name:4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CAS No.:69-74-9
Molecular Weight:279.677
Molecular Formula:C18H18N4O5 (isomer)
Names and Identifiers
Synonyms

3,5-Dihydro-3-(((4-methoxyphenyl)methylene)amino)-4H-1,2,3-triazino(5,4-b)indol-4-one 4H-1,2,3-Triazino(5,4-b)indol-4-one, 3,5-dihydro-3-(((4-methoxyphenyl)methylene)amino)- BRN 4761769 CCRIS 4530 LS-155626

Inchi
InChI=1S/C9H13N3O5.ClH/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1H
InChkey
KCURWTAZOZXKSJ-UHFFFAOYSA-N
Canonical Smiles
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.Cl
Properties
Melting Point
197-198 °C(lit.)
Boiling Point
561.204°C at 760 mmHg
HS Code
29389090
Safety and Handling
Risk Statements
36-43-63
Safety Statements
26-36/37
HazardClass
IRRITANT
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 JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
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MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Eye irritation, Category 2

Germ cell mutagenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H341 Suspected of causing genetic defects

H361 Suspected of damaging fertility or the unborn child

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.

P264 Wash ... thoroughly after handling.

P201 Obtain special instructions before use.

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

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.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

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:279.677g/mol
  • Molecular Formula:C18H18N4O5
  • Compound Is Canonicalized:True
  • Exact Mass:279.062
  • Monoisotopic Mass:279.062
  • Complexity:383
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:129A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:4
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccBzOAAEAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAANABgCo ACJmdACAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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  • Fax:86-571-85829153
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