Cas no 136765-31-6 (Dothiepin-d3)

Dothiepin-d3 structure
Dothiepin-d3 structure
Product Name:Dothiepin-d3
CAS No:136765-31-6
MF:C19H18D3NS
MW:298.46
CID:824756
PubChem ID:131699081
Update Time:2024-11-02

Dothiepin-d3 Chemical and Physical Properties

Names and Identifiers

    • Dothiepin-d3
    • CID 131699081
    • 3-Dibenzo[b,e]thiepin-11(6H)-ylidene-N-Methyl-N-(Methyl-d3)-
    • PHTUQLWOUWZIMZ-QRYZPGCSSA-N
    • [2H3]-Dothiepin
    • Dothiepin-d
    • (3E)-N,N-Dimethyl-3-(1,2,3-trideuterio-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
    • 136765-31-6
    • Inchi: 1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+/i5D,6D,10D
    • InChI Key: PHTUQLWOUWZIMZ-TVUQWVDKSA-N
    • SMILES: S1C2C=C([2H])C([2H])=C([2H])C=2/C(=C/CCN(C)C)/C2C=CC=CC=2C1

Computed Properties

  • Exact Mass: 298.15830109g/mol
  • Monoisotopic Mass: 298.15830109g/mol
  • Isotope Atom Count: 3
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 3
  • Complexity: 363
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.5
  • Topological Polar Surface Area: 28.5

Experimental Properties

  • Density: 1.1±0.1 g/cm3
  • Melting Point: NA
  • Boiling Point: 430.9±44.0 °C at 760 mmHg
  • Solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
  • Vapor Pressure: 0.0±1.0 mmHg at 25°C

Dothiepin-d3 Security Information

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