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ETHYL 3-(PYRIMIDIN-2-YLOXY)BENZOATE structure
ETHYL 3-(PYRIMIDIN-2-YLOXY)BENZOATE structure

ETHYL 3-(PYRIMIDIN-2-YLOXY)BENZOATE

Iupac Name:5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
CAS No.:1047-16-1
Molecular Weight:312.32
1. Names and Identifiers
1.1 Name
ETHYL 3-(PYRIMIDIN-2-YLOXY)BENZOATE
1.2 Synonyms

3-(pyrimidin-2-yloxy)benzoic acid ethyl ester 3-(pyrimidin-2-yloxy)-benzoic acid ethyl ester A-1991 AK203670 AKOS027253637 DTXSID40695136 ethyl 3-[(pyrimidin-2-yl)oxy]benzoate KB-233744 KB-286516 mfcd12068357 ZINC44137210

1.3 CAS No.
1047-16-1
1.4 CID
13976
1.5 Molecular Formula
C19H25N3OS (isomer)
1.6 Inchi
InChI=1S/C20H12N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-10H,(H,21,23)(H,22,24)
1.7 InChkey
NRCMAYZCPIVABH-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=CC4=C(C=C3N2)C(=O)C5=CC=CC=C5N4
1.9 Isomers Smiles
C1=CC=C2C(=C1)C(=O)C3=CC4=C(C=C3N2)C(=O)C5=CC=CC=C5N4
2. Properties
3.1 Melting point
390 °C
3.1 Refractive index
Refractive index: quinacridine red (gamma), n(Na) Av. 2.04; quinacridine red (beta), Av. 2.02
3.1 Precise Quality
312.09000
3.1 PSA
65.72000
3.1 logP
3.67600
3. Safety and Handling
4.1 Safety Statements
24/25
4.1 RIDADR
VA8533500
4.1 RTECS
VA8533500
4. 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

5. Computational chemical data
  • Molecular Weight:312.32g/mol
  • Molecular Formula:C19H25N3OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:4
  • Exact Mass:312.089877630
  • Monoisotopic Mass:312.089877630
  • Complexity:500
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.2
  • Heavy Atom Count:24
  • 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
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