Barbituric Acid 99% For Synthesis

CAT: 1507-32700100Size: 100 mgDry Ice: NoHazardous: No

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CAS Number

67-52-7

HSN Code

29335200

Chemical Information

Barbituric Acid

Barbituric acid is a barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has a role as a xenobiotic and an allergen. It is a conjugate acid of a barbiturate, a barbiturate(2-) and a barbiturate(1-).

CAS Number	67-52-7
PubChem CID	6211
IUPAC Name	1,3-diazinane-2,4,6-trione
Molecular Formula	C4H4N2O3
Molecular Weight	128.09
XLogP	-1.5
Topological Polar Surface Area	75.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	168

SMILES

C1C(=O)NC(=O)NC1=O

InChI

InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

InChIKey

HNYOPLTXPVRDBG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 67-52-7

CID: 6211

Formula: C4H4N2O3

MW: 128.09

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	128.09
XLogP3	-1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	128.02219199
Monoisotopic Mass	128.02219199
Topological Polar Surface Area	75.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	168
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Barbituric Acid 99% For Synthesis

Chemical Information

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