4-((5-Bromo-2-imino-4,6-dioxohexahydro-5-pyrimidinyl)methyl)benzoic acid
Basic information
- CAS
85301-57-1- Standard SMILES
NC1=NC(=O)C(Br)(Cc2ccc(C(=O)O)cc2)C(=O)N1- InChIKey
NBTFAWWMJBUXCM-UHFFFAOYSA-N- Molecular formula
- C12H10BrN3O4
- Average molar mass
- 340.13 g/mol
- Monoisotopic mass
- 338.98547
Names & identifiers
- Preferred name
- 4-((5-Bromo-2-imino-4,6-dioxohexahydro-5-pyrimidinyl)methyl)benzoic acid
- IUPAC
- 4-[(2-amino-5-bromo-4,6-dioxo-1H-pyrimidin-5-yl)methyl]benzoic acid
- English name
- 4-[(2-amino-5-bromo-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-5-yl)methyl]benzoic acid
- Molecular formula
- C12H10BrN3O4
- Molecular weight
- 340.1295
Names & synonyms
4-((5-BROMO-2-IMINO-4,6-DIOXOHEXAHYDRO-5-PYRIMIDINYL)METHYL)BENZOIC ACIDRefChem:50962785301-57-1669-358-94-[(2-amino-5-bromo-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-5-yl)methyl]benzoic acid
Database identifiers
- CAS
85301-57-1- PubChem CID
- 15567652
- EC Number
- 669-358-9
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 485
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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