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2-Thiouracil-5-Carboxylic Acid

CAT: 0286-T11925Size: 5 gDry Ice: NoHazardous: No
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CAT#:0286-T11925Size:5 g
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CAS Number
23945-50-8
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00038020
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H320 Causes eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

2-Thiouracil-5-carboxylic acid
CAS Number23945-50-8
PubChem CID3002041
IUPAC Name4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
Molecular FormulaC5H4N2O3S
Molecular Weight172.16
XLogP-0.1
Topological Polar Surface Area111
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity271
SMILES
C1=C(C(=O)NC(=S)N1)C(=O)O
InChI
InChI=1S/C5H4N2O3S/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
InChIKey
XKHWTDCFQVKNHW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Thiouracil-5-carboxylic acid
CAS: 23945-50-8
CID: 3002041
Formula: C5H4N2O3S
MW: 172.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.16
XLogP3-0.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass171.99426317
Monoisotopic Mass171.99426317
Topological Polar Surface Area111 Ų
Heavy Atom Count11
Formal Charge0
Complexity271
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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