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Name	Thymine propenal	EINECS	N/A
CAS No.	85394-19-0	Density	1.374g/cm³
PSA	72.19000	LogP	-0.07310
Solubility	N/A	Melting Point	N/A
Formula	C₈H₈N₂O₃	Boiling Point	°Cat760mmHg
Molecular Weight	180.163	Flash Point	°C
Transport Information	N/A	Appearance	N/A
Safety	Mutation data reported. When heated to decomposition it emits toxic vapors of NO_x.	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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;	Article Data	6

Thymine propenal Chemical Properties

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

Thymine propenal Toxicity Data With Reference

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.

Thymine propenal Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of NO_x.

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