Trombodipine

CAS Registry Number®

113658-85-8
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CAS Name

Trombodipine

Molecular Formula

C21H24N2O7S

Molecular Mass

448.49

Cite this Page

Trombodipine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=113658-85-8 (retrieved 2024-06-20) (CAS RN: 113658-85-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    144-146 °C

Source(s)

  • (1) Denotes property values from the ZIC/VINITI data file provided by InfoChem.

Other Names and Identifiers

InChI

InChI=1S/C21H24N2O7S/c1-5-29-20(25)17-12(2)18(14(4)22-13(17)3)21(26)30-11-10-23-19(24)15-8-6-7-9-16(15)31(23,27)28/h6-9,12,22H,5,10-11H2,1-4H3

InChIKey

InChIKey=MCNAAGLIGWJLQX-UHFFFAOYSA-N

SMILES

O=C1C=2C(S(=O)(=O)N1CCOC(=O)C=3C(C)C(C(OCC)=O)=C(C)NC3C)=CC=CC2

Canonical SMILES

O=C(OCC)C1=C(NC(=C(C(=O)OCCN2C(=O)C=3C=CC=CC3S2(=O)=O)C1C)C)C

Other Names for this Substance

  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, 3-[2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)ethyl] 5-ethyl ester
  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, ethyl 2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)ethyl ester, S,S-dioxide
  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)ethyl ethyl ester
  • PCA 4230
  • Trombodipine

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