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5-Fluoroorotic acid

CAT: 0862-GK4291-1gSize: 1 gDry Ice: NoHazardous: No
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CAT#:0862-GK4291-1gSize:1 g
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CAS Number
207291-81-4
EC Number
211-876-0
MDL Number
MFCD00150658
HS Code
29335995
Purity
98.00%
Molecular Formula
C5H3FN2O4 · xH2O
Molecular Weight
174.09 (anhydrous)
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

5-Fluoroorotic acid monohydrate
CAS Number207291-81-4
PubChem CID16212749
IUPAC Name5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrate
Molecular FormulaC5H5FN2O5
Molecular Weight192.10
Topological Polar Surface Area96.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity309
SMILES
C1(=C(NC(=O)NC1=O)C(=O)O)F.O
InChI
InChI=1S/C5H3FN2O4.H2O/c6-1-2(4(10)11)7-5(12)8-3(1)9;/h(H,10,11)(H2,7,8,9,12);1H2
InChIKey
LODRRYMGPWQCTR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Fluoroorotic acid monohydrate
CAS: 207291-81-4
CID: 16212749
Formula: C5H5FN2O5
MW: 192.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.10
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass192.01824943
Monoisotopic Mass192.01824943
Topological Polar Surface Area96.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity309
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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