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T6803100 structure
T6803100 structure

T6803100

Iupac Name:8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CAS No.:71368-80-4
Molecular Weight:353.2
1. Names and Identifiers
1.1 Name
T6803100
1.2 Synonyms

2-{4-methyl-5-[2-(thiophen-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl}pyrimidine MCULE-7070518890 MOLPORT-009-342-641 Z735286206

1.3 CAS No.
71368-80-4
1.4 CID
12562546
1.5 Molecular Formula
C20H33N3O3S (isomer)
1.6 Inchi
InChI=1S/C17H13BrN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
1.7 InChkey
KCEIOBKDDQAYCM-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=C4
1.9 Isomers Smiles
CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=C4
2. Properties
3.1 Melting point
272.0-275℃
3.1 Precise Quality
352.03200
3.1 PSA
43.07000
3.1 logP
3.12480
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:353.2g/mol
  • Molecular Formula:C20H33N3O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:352.03236
  • Monoisotopic Mass:352.03236
  • Complexity:434
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.1
  • Heavy Atom Count:22
  • 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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