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Home> Hot Product Listed O   > OPREA1_241590
6112-76-1 structure

OPREA1_241590

Iupac Name:3,7-dihydropurine-6-thione;hydrate
CAS No.:6112-76-1
Molecular Weight:170.19
Molecular Formula:C13H10N4O2 (isomer)
Names and Identifiers
Synonyms

AC1N57J0 AKOS024581533 F0539-0610 MCULE-1122195136 methyl 2-(4-((4-methylpiperidin-1-yl)sulfonyl)benzamido)-6-propyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate methyl 2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propyl-5,7-dihydro-4h-thieno[2,3-c]pyridine-3-carboxylate MOLPORT-003-022-519 ZINC11726318

Inchi
InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2
InChkey
WFFQYWAAEWLHJC-UHFFFAOYSA-N
Canonical Smiles
C1=NC2=C(N1)C(=S)N=CN2.O
Properties
Melting Point
313℃
HS Code
29335995
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
S22;S36/37/39;S45
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
Biesterfeld Spezialchemie GmbH 2011
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

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

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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:170.19g/mol
  • Molecular Formula:C13H10N4O2
  • Compound Is Canonicalized:True
  • Exact Mass:170.026
  • Monoisotopic Mass:170.026
  • Complexity:190
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:86.2A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcYBjoABAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHAQQCAAACAgBVgQFsBbJkACk AQZhZACAgC2REKABUYAoVACASABASAAUAAAIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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  • Fax:+86-0592-5567629
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:86-27-83214668
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