Chemical Properties of Valdecoxib (CAS 181695-72-7)

Valdecoxib

InChI
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
InChI Key
LNPDTQAFDNKSHK-UHFFFAOYSA-N
Formula
C16H14N2O3S
SMILES
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
Molecular Weight1
314.36
CAS
181695-72-7
Other Names
  • Bextra
  • 4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide (valdecoxib)
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Physical Properties

Property Value Unit Source
ω 0.7789 Relay (1.0) Calculated Property
ΔfG° 115.56 kJ/mol Relay (1.0-beta) Calculated Property
ΔfH°gas -67.31 kJ/mol Relay (1.0) Calculated Property
ΔvapH° 132.85 kJ/mol Relay (1.0) Calculated Property
IE 8.49 eV Relay (1.0) Calculated Property
log10WS -3.83 Relay (1.0) Calculated Property
logPoct/wat 2.964 Crippen Calculated Property
McVol 223.240 ml/mol McGowan Calculated Property
Pc 2447.75 kPa Relay (1.0-beta) Calculated Property
Tboil 712.25 K Relay (1.0) Calculated Property
Tc 1033.77 K Relay (1.0) Calculated Property
Tfus 454.58 K Relay (1.0) Calculated Property
Vc 0.820 m3/kmol Relay (1.0) Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔfusH 30.35 kJ/mol 446.40 NIST

Similar Compounds

trans-2,3-Tetralinediol, ferrocenylboronate. Mirtazapine-M (nor-HO-) 2AC. 9,10-Dihydrophenanthrene-cis-9,10-diol, ferrocenylboronate. Mirtazapine-M (nor-HO-methoxy-) 2AC. Mirtazapine-M (HO-) AC. 2(1H)-Pyrimidinone, 1-[2,3-bis-O-(trimethylsilyl)-«beta»-D-ribofuranosyl]-4-(trimethylsiloxy)-, 5'-[bis(trimethylsilyl) phosphate]. 10-Methoxy-14-methyl-5-oxo-5,7,8,14-tetrahydro-indolo-[2,3-c]-quinazo-[3,2,a]-pyridine. Carteolol, PFB-TMS. 5-Hydroxy-tetraline-cis-2,3-diol, ferrocenylboronate. risperidone. Cytosine arabinoside, dimethyl-allyldimethylsilyl derivative. cyclomegistine. Thymidine, 3'-O-acetyl, 5'-O-TBDMS. 9H-purine-6(1h)-thione, 9-beta-d-ribofuranosyl-, 2',3'-diacetate, 5'-bis(3,5-dimethylphenyl)phosphate. 2'-Deoxyguanosine, tris(trimethylsilyl) deriv..

Find more compounds similar to Valdecoxib.

Sources

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