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Azuleno[1,2-b]oxirene(9CI) structure
Azuleno[1,2-b]oxirene(9CI) structure

Azuleno[1,2-b]oxirene(9CI)

Iupac Name:N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CAS No.: 184475-35-2
Molecular Weight:446.907
Modify Date.: 2022-03-07 05:24
1. Names and Identifiers
1.1 Name
Azuleno[1,2-b]oxirene(9CI)
1.2 Synonyms

Azulene,1,2-epoxy- (8CI) AZULENO[1,2-B]OXIRENE CTK1A2048 DTXSID90782580 epoxy azulen Oxireno[a]azulene

1.3 CAS No.
184475-35-2
1.4 CID
123631
1.5 Inchi
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
1.6 InChkey
XGALLCVXEZPNRQ-UHFFFAOYSA-N
1.7 Canonical Smiles
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
1.8 Isomers Smiles
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
2. Properties
3.1 Melting point
119-120
3.1 Refractive index
1.621
3.1 Flash Point
75°C
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
446.15200
3.1 PSA
68.74000
3.1 logP
4.28650
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
S24/25
4.1 Safety Statements
24/25
4.1 Hazard Declaration
H302; H315; H319; H335
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P301 + P312 + P330-P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
HP1149700
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

P391 Collect spillage.

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: 446.907g/mol
  • Molecular Formula: Sb
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.1
  • Exact Mass: 446.1520965
  • Monoisotopic Mass: 446.1520965
  • Complexity: 545
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 68.7
  • Heavy Atom Count: 31
  • 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: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADA7hni439vfIFACgAyZjZACCiCkxJ6AJ2CA+7piPLuLF+9uHPCru0Bva6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==
6. Question & Answer
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8. Realated Product Infomation