Basic information
- CAS
597562-33-9- Standard SMILES
CCCCNc1cc(C(=O)OC)cc(Br)c1O- InChIKey
VWCCCSIXNIZWKB-UHFFFAOYSA-N- Molecular formula
- C12H16BrNO3
- Average molar mass
- 302.16 g/mol
- Monoisotopic mass
- 301.03135547
Names & identifiers
- Preferred name
- Methyl 3-bromo-5-(butylamino)-4-hydroxybenzoate
- IUPAC
- methyl 3-bromo-5-(butylamino)-4-hydroxybenzoate
Names & synonyms
methyl 3-bromo-5-(butylamino)-4-hydroxybenzoate597562-33-9SCHEMBL3357084VWCCCSIXNIZWKB-UHFFFAOYSA-NDTXSID001244932
Database identifiers
- CAS
597562-33-9- PubChem CID
- 21086159
- DTXSID
DTXSID001244932
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 250
Related reactions
5 records
Compound notes
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