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Home> Hot Product Listed C   > CBDIVE_015777
113895-78-6 structure

CBDIVE_015777

Iupac Name:2-propyl-1H-benzimidazol-4-ol
CAS No.:113895-78-6
Molecular Weight:176.219
Molecular Formula:C18H16N2OS (isomer)
Names and Identifiers
Synonyms

15-bromo-16-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.0(3),?.0(1)(2),(1)?]octadeca-1(11),2,12,14,16-pentaen-10-one 3-bromo-4-hydroxy-8,9,10,11-tetrahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepin-13(7h)-one 3-bromo-8,9,10,11-tetrahydro-4-hydroxy[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepin-13(7h)-one AKOS001782014 BBL000804 cambridge id 5130079 CHEMBL1328528 HMS2446F20 MCULE-2873614034 mfcd00416963 MLS000521398 MOLPORT-002-132-219 OPREA1_197097 OPREA1_382788 smr000131806 SR-01000454823-1 ST50680751 STK279886 T8578 ZINC00754392 ZINC754392

Inchi
InChI=1S/C10H12N2O/c1-2-4-9-11-7-5-3-6-8(13)10(7)12-9/h3,5-6,13H,2,4H2,1H3,(H,11,12)
InChkey
VWHZGBJBYSIHNO-UHFFFAOYSA-N
Canonical Smiles
CCCC1=NC2=C(N1)C=CC=C2O
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:176.219g/mol
  • Molecular Formula:C18H16N2OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.2
  • Exact Mass:176.095
  • Monoisotopic Mass:176.095
  • Complexity:174
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:48.9A^2
  • Heavy Atom Count:13
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAACAyBlwAz1rbJkgCg ASZiZASCgC2hcqAJmSA3fJiKbqLSmZOUcAhu0BvY2CeQUAMAAAAAAgAAECAAAAAEAAAgQAAAAAAA AA==
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