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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Cardiovascular Agents
N,N-BIS(N-BUTYL)-4-IODOANILINE structure
N,N-BIS(N-BUTYL)-4-IODOANILINE structure

N,N-BIS(N-BUTYL)-4-IODOANILINE

Iupac Name:2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,
4-dioxopyrimidin-1-yl]methyl]benzonitrile; benzoic acid
CAS No.:850649-62-6
Molecular Weight:461.51298
1. Names and Identifiers
1.1 Name
N,N-BIS(N-BUTYL)-4-IODOANILINE
1.2 Synonyms

4-iodo-n,n-dibutylaniline 90133-93-0 Benzenamine, N,N-dibutyl-4-iodo- CTK3I4179 DTXSID80524395 N,N-DIBUTYL-4-IODOANILINE N,N-DIBUTYL-4-IODOBENZENEAMINE

1.3 CAS No.
850649-62-6
1.4 CID
16088021
1.5 Molecular Formula
C18H24NO2 (isomer)
1.6 Inchi
InChI=1S/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1
1.7 InChkey
KEJICOXJTRHYAK-XFULWGLBSA-N
1.8 Canonical Smiles
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N.C1=CC=C(C=C1)C(=O)O
1.9 Isomers Smiles
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N.C1=CC=C(C=C1)C(=O)O
2. Properties
3.1 Flash Point
321.9°C
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

4. Computational chemical data
  • Molecular Weight:461.51298g/mol
  • Molecular Formula:C18H24NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:461.20630436
  • Monoisotopic Mass:461.20630436
  • Complexity:726
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:131
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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