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Home> Hot Product Listed 2   > 2H,6H-Cyclopent[4,5]oxazolo[3,2-a]pyrimidin-2-one,3,4,5a,7,8,8a-hexahydro-(9CI)
42461-84-7 structure

2H,6H-Cyclopent[4,5]oxazolo[3,2-a]pyrimidin-2-one,3,4,5a,7,8,8a-hexahydro-(9CI)

Iupac Name:(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;
2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CAS No.:42461-84-7
Molecular Weight:491.45813
Molecular Formula:C17H17CLO5 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C14H11F3N2O2.C7H17NO5/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-7H,1H3,(H,18,19)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
Canonical Smiles
CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F.CNCC(C(C(C(CO)O)O)O)O
Isomers Smiles
CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F.CNC[C@@H]([C@H]([C@@H]([C@@H]
(CO)O)O)O)O
Properties
Density
1.635
Melting Point
136-138℃
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
Hazard Note
H315; H319; H335
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H319 Causes serious eye irritation

H330 Fatal if inhaled

H411 Toxic to aquatic life with long lasting effects

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

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

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

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

P320 Specific treatment is urgent (see ... on this label).

P391 Collect spillage.

Storage

P405 Store locked up.

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:491.45813g/mol
  • Molecular Formula:C17H17CLO5
  • Exact Mass:491.187935
  • Monoisotopic Mass:491.187935
  • Complexity:510
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:175
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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Recommended Suppliers
  • Tel:86-311-66561638
  • Fax:86-311-66561638
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-571-87758773
  • Fax:86-571-86821328
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-531-88110457
  • Fax:86-531-88113608
  • Tel:86-188-74586545
  • Fax:86-27-83214668
  • Tel:+86-025-58535435
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