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4-({4-[(6-(ethoxycarbonyl)-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}methyl)benzoic acid structure
4-({4-[(6-(ethoxycarbonyl)-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}methyl)benzoic acid structure

4-({4-[(6-(ethoxycarbonyl)-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}methyl)benzoic acid

Iupac Name:anthracen-9-ylmethanol
CAS No.: 1468-95-7
Molecular Weight:208.26
Modify Date.: 2022-04-20 02:33
1. Names and Identifiers
1.1 Name
4-({4-[(6-(ethoxycarbonyl)-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}methyl)benzoic acid
1.2 CAS No.
1468-95-7
1.3 CID
73848
1.4 Molecular Formula
C26H26N4O3S (isomer)
1.5 Inchi
InChI=1S/C15H12O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9,16H,10H2
1.6 InChkey
JCJNNHDZTLRSGN-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CO
1.8 Isomers Smiles
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CO
2. Properties
3.1 Density
1.1±0.1 g/cm3 (Predicted)
3.1 Melting point
160-164℃
3.1 Boiling point
604.0±55.0 C at 760 mmHg (Predicted)
3.1 Refractive index
1.729
3.1 Flash Point
275.9±27.3 C (Predicted)
3.1 Vapour pressure
6.35E-08mmHg at 25°C
3.1 Precise Quality
208.08900
3.1 PSA
20.23000
3.1 logP
3.48530
3. Safety and Handling
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
CB0577500
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H341 Suspected of causing genetic defects

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.

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

5. Computational chemical data
  • Molecular Weight: 208.26g/mol
  • Molecular Formula: C26H26N4O3S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 208.088815002
  • Monoisotopic Mass: 208.088815002
  • Complexity: 216
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 20.2
  • Heavy Atom Count: 16
  • 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: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGgAACAAADACgmAIwAMAAAgCAAiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwOAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==
7. Realated Product Infomation