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T6442114 structure
T6442114 structure

T6442114

Iupac Name:1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine];hydrochloride
CAS No.:224177-60-0
Molecular Weight:491.0392832
1. Names and Identifiers
1.1 Name
T6442114
1.2 Synonyms

3-({[(furan-2-yl)methyl]carbamoyl}amino)benzamide MCULE-2898857931 MOLPORT-009-617-889 Z195681948 ZINC40012730

1.3 CAS No.
224177-60-0
1.4 CID
9891778
1.5 Molecular Formula
C14H21N3O2 (isomer)
1.6 Inchi
InChI=1S/C30H31FN2O.ClH/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30;/h1-4,8-15,21H,5-7,16-20,22H2;1H
1.7 InChkey
ILSRGIFRZZSGPN-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CN(CCC12C3=CC=CC=C3CO2)CCCCC4=CN(C5=CC=CC=C54)C6=CC=C(C=C6)F.Cl
1.9 Isomers Smiles
C1CN(CCC12C3=CC=CC=C3CO2)CCCCC4=CN(C5=CC=CC=C54)C6=CC=C(C=C6)F.Cl
2. Properties
2.1 Melting Point
223.0 to 227.0 deg-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:491.0392832g/mol
  • Molecular Formula:C14H21N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:490.2187195
  • Monoisotopic Mass:490.2187195
  • Complexity:656
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:17.4
  • Heavy Atom Count:35
  • 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:2
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