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CAS No.: | 85394-19-0 |
---|---|
Name: | 3-(thymin-1'-yl)-2-propenal |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C8H8N2O3 |
Molecular Weight: | 180.163 |
Synonyms: | 3-(Thymin-1'-yl)-2-propenal;2-Propenal,3-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl);Thymine-N(1)-2-propenal;Thymine propenal;C8H8N2O3;TNPP; |
Density: | 1.374g/cm3 |
Boiling Point: | °Cat760mmHg |
Flash Point: | °C |
Safety: | Mutation data reported. When heated to decomposition it emits toxic vapors of NOx. |
PSA: | 72.19000 |
LogP: | -0.07310 |
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The molecule structure of Thymine propenal (CAS NO.85394-19-0):
IUPAC Name: (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal
Molecular Weight: 180.16072 g/mol
Molecular Formula: C8H8N2O3
XLogP3-AA: -0.8
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 2
Tautomer Count: 3
Exact Mass:180.053492
MonoIsotopic Mass: 180.053492
Topological Polar Surface Area: 66.5
Heavy Atom Count: 13
Complexity: 317
InChI: InChI=1S/C8H8N2O3/c1-6-5-10(3-2-4-11)8(13)9-7(6)12/h2-5H,1H3,(H,9,12,13)/b3-2+
InChIKey: CDPXAPVOBNKPPD-NSCUHMNNSA-N
Synonyms of Thymine propenal (CAS NO.85394-19-0): CCRIS 8713 ; TNPP ; Thymine-N(1)-2-propenal ; 3-(Thymin-1'-yl)-2-propenal
1. | add-ctl-oth 0.5 mmol/L/24H | CRTOEC Chemical Research in Toxicology. 13 (2000),1235. | ||
2. | mic-sat 0.1 µmol/plate/48H | CRTOEC Chemical Research in Toxicology. 13 (2000),1235. |
Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.