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Home> Encyclopedia >   /  Antipyretic Analgesics and NSAIDs  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals
15,22-Heptatriacontadien-2-one structure
15,22-Heptatriacontadien-2-one structure

15,22-Heptatriacontadien-2-one

Iupac Name:7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CAS No.:186826-86-8
Molecular Weight:437.89200
1. Names and Identifiers
1.1 Name
15,22-Heptatriacontadien-2-one
1.2 Synonyms

119650-09-8 81531-17-1 ACMC-20mohu CTK0F9454 CTK3E4351 HEPTATRIACONTA-15,22-DIEN-2-ONE

1.3 CAS No.
186826-86-8
1.4 CID
101526
1.5 Molecular Formula
C22H18FN5O2 (isomer)
1.6 Inchi
InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1
1.7 InChkey
IDIIJJHBXUESQI-DFIJPDEKSA-N
1.8 Canonical Smiles
COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl
1.9 Isomers Smiles
COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl
2. Properties
3.1 Melting Point
Slightly yellow to yellow crystalline powder, mp 324-325°
3.2 Boiling Point
477.6°C at 760 mmHg
3.3 Vapour
4.56E-17mmHg at 25°C
3.4 Flash Point
°C
3.5 Alpha
25D -256° (c = 0.5 in water)
3. Safety and Handling
4.1 HazardClass
IRRITANT
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H412 Harmful 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.

P273 Avoid release to the environment.

Response

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

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:437.89200g/mol
  • Molecular Formula:C22H18FN5O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:437.1517621
  • Monoisotopic Mass:437.1517621
  • Complexity:727
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:82.1
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:2
  • 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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