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Home> Hot Product Listed M   > MOLPORT-007-909-298
55837-20-2 structure

MOLPORT-007-909-298

Iupac Name:7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CAS No.:55837-20-2
Molecular Weight:414.684
Molecular Formula:C15H11FN4O2 (isomer)
Names and Identifiers
Synonyms

({2-[2-(1h-indol-3-yl)ethyl][1,2,4]triazolo[1,5-c]quinazolin-5-yl}thio)acetonitrile 2-({2-[2-(1h-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)acetonitrile AKOS002091884 CHEMBL582511 gnf-pf-355 MCULE-5844952413 sr-01000556413 SR-01000556413-1 Z1157834224 ZINC6918736

Inchi
InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1
InChkey
LVASCWIMLIKXLA-LSDHHAIUSA-N
Canonical Smiles
C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O
Isomers Smiles
C1C[C@H](C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O
Properties
Melting Point
>150°C dec.
Refractive Index
1.712
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:414.684g/mol
  • Molecular Formula:C15H11FN4O2
  • Compound Is Canonicalized:True
  • Exact Mass:413.014
  • Monoisotopic Mass:413.014
  • Complexity:533
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:82A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAEEAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgJQCAABrD7hmCYxwIPAAgCo AqVTdACCAAEkBwQBiIGIZugKMDqB3rGEYYhklgCYy9e6mIKOAgBAIAECAAIEAIBAAgQABAAAAAAA AA==
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