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Home> Hot Product Listed 2   > 2,6-diamino-4-(2,4-dimethoxy-phenyl)-4h-thiopyran-3,5-dicarbonitrile
112811-59-3 structure

2,6-diamino-4-(2,4-dimethoxy-phenyl)-4h-thiopyran-3,5-dicarbonitrile

Iupac Name:1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CAS No.:112811-59-3
Molecular Weight:375.39
Molecular Formula:C20H20N4O6 (isomer)
Names and Identifiers
Synonyms

2,6-diamino-4-(2,4-dimethoxyphenyl)-4h-thiin-3,5-dicarbonitrile 2,6-diamino-4-(2,4-dimethoxyphenyl)-4h-thiopyran-3,5-dicarbonitrile AC1LG2BB AI-020/33342033 AKOS000575990 BAS 01316998 BIM-0013239.P001 cambridge id 5182556 CBMICRO_013162 MOLPORT-000-922-688 OPREA1_210673 OPREA1_812567 SCHEMBL9920140 ST070323 ZINC19868128

Inchi
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
InChkey
XUBOMFCQGDBHNK-UHFFFAOYSA-N
Canonical Smiles
CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
Properties
Melting Point
162°C
Vapour
1.73E-16mmHg at 25°C
Refractive Index
1.616
HS Code
29335990
Safety and Handling
Risk Statements
20/21/22
Safety Statements
36/37
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

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/...

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

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.

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:375.39g/mol
  • Molecular Formula:C20H20N4O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.7
  • Exact Mass:375.159
  • Monoisotopic Mass:375.159
  • Complexity:653
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:82.1A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OQAAAAAAAAAAAAAAGAAAAAAAAAA8QIAAAAAAAACBAAAAHwAQCAAADCzBmA4yzoPABgCI AqTWSACCCAAlIAAAiIENTMgOZj7M9NuVcahk8BHY+cea2bOeCAABAAQCEAAQAAIACAQgAAAAAAAA AA==
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