Basic information
- CAS
15018-62-9- Standard SMILES
O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br- InChIKey
YQYHIPBLZSIHDI-UHFFFAOYSA-N- Molecular formula
- C5H3BrN2O4
- Average molar mass
- 234.99 g/mol
- Monoisotopic mass
- 233.92762
Names & identifiers
- Preferred name
- 5-Bromoorotic acid
- IUPAC
- 5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
- English name
- 5-Bromoorotic acid
- Molecular formula
- C5H3BrN2O4
- Molecular weight
- 234.99
Names & synonyms
5-Bromoorotic acid15018-62-9Orotic acid, 5-bromo-5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylic acid4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-5-bromo-2,6-dihydroxypyrimidine-4-carboxylic acidNSC-34493NSC-526969NSC 34493BRN 01819485-Bromouracil-6-carboxylic acid
Show more names
5-bromo-oroticaci5-bromoorotic acid crystalline5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylicaci5-Bromo-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid
Orotic acid, 5-bromo- (VAN)3T62KCT2QL5-25-08-00241 (Beilstein Handbook Reference)SCHEMBL1992586DTXSID30164487YQYHIPBLZSIHDI-UHFFFAOYSA-NNSC34493NSC526969
Database identifiers
- CAS
15018-62-9- PubChem CID
- 95774
- DTXSID
DTXSID30164487- UNII
- 3T62KCT2QL
- EC Number
- 185-208-0
- Nikkaji
- J3.774E
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 309
Physicochemical properties
- Melting point
- 285 °C · 285 °C (decomp)
- Density
- 2.187 · 2.187±0.06 g/cm3(Predicted)
- pka
- 1.7 · 1.70±0.20(Predicted)
- WGK Germany
- 3 · 3
- RTECS
- 3201000 · RM3201000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- RM3201000
Chemistry & industry
Suppliers2 total
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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