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Home> Hot Product Listed S   > SCHEMBL5209762
183321-74-6 structure

SCHEMBL5209762

Iupac Name:N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CAS No.:183321-74-6
Molecular Weight:393.443
Molecular Formula:C12H8N2O3 (isomer)
Names and Identifiers
Synonyms

methyl 3-(3-bromopropoxy)mandelate

Inchi
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
InChkey
AAKJLRGGTJKAMG-UHFFFAOYSA-N
Canonical Smiles
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC
Properties
Melting Point
223 - 228 °C
Safety and Handling
Safety Statements
24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 183321-74-6 EC: SCHEMBL5209762 ·ECHA C&L Inventory for CAS: CAS: 183321-74-6 EC: SCHEMBL5209762
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H351 Suspected of causing cancer

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:393.443g/mol
  • Molecular Formula:C12H8N2O3
  • Compound Is Canonicalized:True
  • Exact Mass:393.169
  • Monoisotopic Mass:393.169
  • Complexity:525
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:74.7A^2
  • Heavy Atom Count:29
  • 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: AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAyhngY39vbIFADg GyZjZAiCiCkxIqAJ2CA+7JiNLuLE+duGPCru0BvK6Cew0BMOIEABQgACQABAgAKEAASAAAAAAAAA AA==
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