Chemical Properties of 6-Azathymine (CAS 932-53-6)

6-Azathymine

InChI
InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
InChI Key
XZWMZFQOHTWGQE-UHFFFAOYSA-N
Formula
C4H5N3O2
SMILES
Cc1n[nH]c(=O)[nH]c1=O
Molecular Weight1
127.10
CAS
932-53-6
Other Names
  • 1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-
  • 3,5-Dihydroxy-6-methyl-1,2,4-triazine
  • 5-methyl-6-azauracil
  • 6-Methyl-1,2,4-triazine-3,5-dione
  • 6-Methyl-as-triazine-3,5(2H,4H)-dione
  • 6-methyl-1,2,4-triazine-3,5(2H,4H)-dione
  • 6-methyl-1,2,4-triazine-3,5-diol
  • NSC 3426
  • NSC 38620
  • USAF CB-28
  • as-Triazine-3,5(2H,4H)-dione, 6-methyl-
  • as-Triazine-3,5-diol, 6-methyl-
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Physical Properties

Property Value Unit Source
ω 0.5368 Relay (1.0) Calculated Property
ΔfG° -9.63 kJ/mol Relay (1.0-beta) Calculated Property
ΔfH°gas -199.95 kJ/mol Relay (1.0) Calculated Property
ΔvapH° 99.69 kJ/mol Relay (1.0) Calculated Property
IE 9.25 eV Relay (1.0) Calculated Property
log10WS 0.03 Relay (1.0) Calculated Property
logPoct/wat -2.197 Crippen Calculated Property
McVol 85.140 ml/mol McGowan Calculated Property
Pc 6162.19 kPa Relay (1.0-beta) Calculated Property
Inp 1380.70 NIST
Tboil 577.24 K Relay (1.0) Calculated Property
Tc 819.45 K Relay (1.0) Calculated Property
Tfus 556.34 K Relay (1.0) Calculated Property
Vc 0.305 m3/kmol Relay (1.0) Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔsubH 112.50 ± 2.30 kJ/mol 380.50 NIST
ΔvapH 109.10 kJ/mol 298.15 Experimental and computational thermochemical studies of 6-azauracil derivatives

Similar Compounds

6-Aza-2-thiothymine. 1,2,4-Triazine-3,5(2H,4H)-dione. p-Tolyl-«beta»-D-glucuronide, tris(trimethylsilyl) ether, trimethylsilyl ester. 4-Nitrophenyl-«beta»-D-galacturonide, tris(trimethylsilyl) ether, trimethylsilyl ester. Hexahydro-3,3,5-trimethyl-2-p-tolyl-1,4,2-diazaphosphorine-2-oxide. Piminodine. Etoperidone. Nefazodone. O-Acetylcrotavernine. Droperidol. Methylphenidate, N-trifluoroacetyl-. Riboflavin, 2',3',4',5'-tetrabutanoate. 4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide. Anileridine. N-Desmethyl-cis-tramadol.

Find more compounds similar to 6-Azathymine.

Sources

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