3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoic acid
Basic information
- CAS
128366-51-8- Standard SMILES
Cc1c(C(=O)O)cccc1C(C)c1cnc[nH]1- InChIKey
AKQQNNGMIFWCSO-UHFFFAOYSA-N- Molecular formula
- C13H14N2O2
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.10552769
Names & identifiers
- Preferred name
- 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoic acid
- IUPAC
- 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoic acid
- English name
- Medetomidine Impurity 52
- Molecular formula
- C13H14N2O2
- Molecular weight
- 230.26
Names & synonyms
3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoic acid128366-51-8SCHEMBL9290482DTXSID201226382NS00096931Medetomidine Impurity 52MedetomidineImpurity52HClBenzoic acid, 3-[1-(1H-imidazol-5-yl)ethyl]-2-methyl-
Database identifiers
- CAS
128366-51-8- PubChem CID
- 21782265
- DTXSID
DTXSID201226382
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 283
Chemistry & industry
Applications
Uses3-[1-(1H-Imidazol-5-yl)ethyl]-2-methylbenzoic Acid is an intermediate used in the synthesis of 3-Hydroxy Medetomidine (H946770), which is a metabolite of Medetomidine (M203250).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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