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Home> Encyclopedia >   /  Antipyretic Analgesics and NSAIDs  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Antibiotic and antimicrobial agents  /  Organic Intermediates
Perylo[3,4-cd:9,10-c'd']dipyran-1,3,8,10-tetrone, 5,12-di-1-pyrrolidinyl- structure
Perylo[3,4-cd:9,10-c'd']dipyran-1,3,8,10-tetrone, 5,12-di-1-pyrrolidinyl- structure

Perylo[3,4-cd:9,10-c'd']dipyran-1,3,8,10-tetrone, 5,12-di-1-pyrrolidinyl-

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
Perylo[3,4-cd:9,10-c'd']dipyran-1,3,8,10-tetrone, 5,12-di-1-pyrrolidinyl-
1.2 CAS No.
186826-86-8
1.3 CID
101526
1.4 Molecular Formula
C25H33N5O7 (isomer)
1.5 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
1.6 InChkey
IDIIJJHBXUESQI-DFIJPDEKSA-N
1.7 Canonical Smiles
COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl
1.8 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°
3.1 Vapour pressure
4.56E-17mmHg at 25°C
3.1 Precise Quality
437.15200
3.1 PSA
83.80000
3.1 logP
3.56630
3. Safety and Handling
4.1 Hazard Class
IRRITANT
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
VB1983750
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:C25H33N5O7
  • 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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