2-((4-Bromophenyl)formamido)-3-methylbutanoic acid
Basic information
- CAS
1396964-71-8- Standard SMILES
CC(C)C(NC(=O)c1ccc(Br)cc1)C(=O)O- InChIKey
OKXWQUBUQJAUNF-UHFFFAOYSA-N- Molecular formula
- C12H14BrNO3
- Average molar mass
- 300.15 g/mol
- Monoisotopic mass
- 299.01571
Names & identifiers
- Preferred name
- 2-((4-Bromophenyl)formamido)-3-methylbutanoic acid
- IUPAC
- 2-[(4-bromobenzoyl)amino]-3-methylbutanoic acid
Names & synonyms
1396964-71-82-[(4-bromophenyl)formamido]-3-methylbutanoic acid2-((4-Bromophenyl)formamido)-3-methylbutanoic acidRefChem:448918878-457-82-[(4-bromobenzoyl)amino]-3-methylbutanoic acidN-[(4-bromophenyl)carbonyl]valineN-(4-bromobenzoyl)valineOprea1_646986Oprea1_652055SCHEMBL20485136STK174529
Show more names
AKOS000264232AKOS016054910EN300-08408G336462-[(4-bromophenyl)formamido]-3-methylbutanoicacidAK-918/40864423Z57228979
Database identifiers
- CAS
1396964-71-8- PubChem CID
- 3864136
- EC Number
- 878-457-8
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 285
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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