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Home> Encyclopedia > Hot Product Listed 5   > 5-Pyrimidinecarboxylicacid, 4-[propyl[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]amino]-
23313-68-0 structure

5-Pyrimidinecarboxylicacid, 4-[propyl[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]amino]-

Iupac Name:2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
CAS No.:23313-68-0
EINECS(EC#): 265-817-9
Molecular Weight:491.06
Molecular Formula:C16H12CLNO3 (isomer)
Names and Identifiers
Synonyms

5-Pyrimidinecarboxylicacid, 4-[propyl[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]amino]-(9CI) A 81080

Inchi
InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H
InChkey
DOQPXTMNIUCOSY-UHFFFAOYSA-N
Canonical Smiles
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.Cl
Isomers Smiles
C/C=C/C(=O)[O-].[NH4+]
Properties
Density
1.741
Melting Point
142 °C (dec.)(lit.)
Boiling Point
835.4°Cat760mmHg
Vapour
1.01E-13mmHg at 25°C
Refractive Index
1.526
Flash Point
121.2°C
HS Code
2926909090
Safety and Handling
Risk Statements
23/24/25-36/37/38
Safety Statements
36/37-45-37/39-26
HazardClass
6.1(b)
PackingGroup
III
Transport
UN 2811 6.1/PG 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:491.06g/mol
  • Molecular Formula:C16H12CLNO3
  • Compound Is Canonicalized:True
  • Exact Mass:490.26
  • Monoisotopic Mass:490.26
  • Complexity:606
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:64A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADwTBmAYyBoMABACQ BiBCAAACCAAgIAAIiAAOiIgNpiKEsRuEMCIkwBGKqA+Q0PIPoAABAAAAQABAAAIAAACAAAAAAAAA AA==
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