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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Herbal Extract  /  Pharmaceutical  /  Organic Intermediate  /  Other Organic Chemicals
Carbamic acid, N-[4-[[2-(dimethylamino)ethyl]methylamino]-2-methoxy-5-[(1-oxo-2-propen-1-yl)amino]phenyl]-, 1,1-dimethylethyl ester structure
Carbamic acid, N-[4-[[2-(dimethylamino)ethyl]methylamino]-2-methoxy-5-[(1-oxo-2-propen-1-yl)amino]phenyl]-, 1,1-dimethylethyl ester structure

Carbamic acid, N-[4-[[2-(dimethylamino)ethyl]methylamino]-2-methoxy-5-[(1-oxo-2-propen-1-yl)amino]phenyl]-, 1,1-dimethylethyl ester

Iupac Name:5,7-dihydroxy-2-phenylchromen-4-one
CAS No.:480-40-0
Molecular Weight:254.241
1. Names and Identifiers
1.1 Name
Carbamic acid, N-[4-[[2-(dimethylamino)ethyl]methylamino]-2-methoxy-5-[(1-oxo-2-propen-1-yl)amino]phenyl]-, 1,1-dimethylethyl ester
1.2 CAS No.
480-40-0
1.3 CID
5281607
1.4 Molecular Formula
C15H14O4 (isomer)
1.5 Inchi
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
1.6 InChkey
RTIXKCRFFJGDFG-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
1.8 Isomers Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
285-286℃
3.2 Vapour
2.67E-10mmHg at 25°C
3.3 Refractive Index
1.698
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 HazardClass
IRRITANT
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:254.241g/mol
  • Molecular Formula:C15H14O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:254.058
  • Monoisotopic Mass:254.058
  • Complexity:384
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:66.8A^2
  • Heavy Atom Count:19
  • 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: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCI AqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAA AA==
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