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Home> Encyclopedia > Hot Product Listed 5   > 5-Pyrimidinecarboxylicacid, 2-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-4-methyl-,eth...
15861-36-6 structure

5-Pyrimidinecarboxylicacid, 2-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-4-methyl-,ethyl ester, hydrochloride (1:?)

Iupac Name:1H-indole-6-carbonitrile
CAS No.:15861-36-6
Molecular Weight:142.15734
Molecular Formula:C25H22O7 (isomer)
Names and Identifiers
Synonyms

5-Pyrimidinecarboxylicacid, 2-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-4-methyl-,ethyl ester, hydrochloride (9CI) AC1MI827 DTXSID00146891 ethyl 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate hydrochloride LS-134835

Inchi
InChI=1/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H
Canonical Smiles
C1=CC(=CC2=C1C=CN2)C#N
Properties
Melting Point
130-132ºC
Boiling Point
379.1°Cat760mmHg
Vapour
4.51E-05mmHg at 25°C
Refractive Index
1.674
Flash Point
244.9°C
HS Code
29339900
Safety and Handling
Risk Statements
R22
Safety Statements
S22;S36/37
HazardClass
6.1
PackingGroup
III
Transport
3439
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:142.15734g/mol
  • Molecular Formula:C25H22O7
  • XLogP3-AA:2.4
  • Exact Mass:142.053098
  • Monoisotopic Mass:142.053098
  • Complexity:191
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:39.6
  • Heavy Atom Count:11
  • 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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