Benzoic acid;4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,2-diol
Basic information
- CAS
13263-58-6- Standard SMILES
CC(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c(O)c1.O=C(O)c1ccccc1- InChIKey
WJXXXRPUINHURH-UHFFFAOYSA-N- Molecular formula
- C24H27NO6
- Average molar mass
- 425.5 g/mol
- Monoisotopic mass
- 425.18383758
Names & identifiers
- Preferred name
- Benzoic acid;4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,2-diol
- IUPAC
- benzoic acid;4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,2-diol
Names & synonyms
MLS00311530813263-58-6SMR001830888NSC250293CHEMBL1902287DTXSID80312118NSC-250293SR-01000886466SR-01000886466-21, 4-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-, monobenzoate (salt)1,2-Benzenediol, 4-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-, monobenzoate (salt)Benzoic acid--4-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,2-diol (1/1)
Database identifiers
- CAS
13263-58-6- PubChem CID
- 317587
- DTXSID
DTXSID80312118- ChEMBL
CHEMBL1902287
Properties
Computed structural properties
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 423
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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