Uracil 5-carboxylic acid
- Iupac Name：2,4-dioxo-1H-pyrimidine-5-carboxylic acid
- CAS No.: 59299-01-3
- Molecular Weight：156.1
- Modify Date.: 2022-11-22 22:08
1. Names and Identifiers
- 1.1 Name
- Uracil 5-carboxylic acid
- 1.2 Synonyms
uracil-5-carboxylate decarboxylase
- 1.3 CAS No.
- 59299-01-3
- 1.4 CID
- 90301
- 1.5 EINECS(EC#)
- 245-947-2
- 1.6 Molecular Formula
- C5H4N2O4 (isomer)
- 1.7 Inchi
- InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
- 1.8 InChkey
- ZXYAAVBXHKCJJB-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=C(C(=O)NC(=O)N1)C(=O)O
- 1.10 Isomers Smiles
- C1=C(C(=O)NC(=O)N1)C(=O)O
2. Properties
- 2.1 Density
- 1.642
- 2.1 Melting point
- 283.0 °C
- 2.1 Boiling point
- 564.9 °C at 760 mmHg
- 2.1 Refractive index
- 1.705
- 2.1 Flash Point
- 295.4 °C
- 2.1 Precise Quality
- 156.01700
- 2.1 PSA
- 103.02000
- 2.1 logP
- -1.23860
- 2.1 Solubility
- 0.01 M
- 2.2 Water Solubility
- 0.01 M
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Computational chemical data
- Molecular Weight: 156.1g/mol
- Molecular Formula: C5H4N2O4
- Compound Is Canonicalized: True
- XLogP3-AA: -0.7
- Exact Mass: 156.01710661
- Monoisotopic Mass: 156.01710661
- Complexity: 268
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 95.5
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADADBgAQBCALAAgCIAgHWWACAAAAAAAAAAIEIAECABAwIAAAEQAAKJyIAEMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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