4-(1-Ethyl-1H-benzoimidazol-2-yl)-butyric acid
Basic information
- CAS
878436-85-2- Standard SMILES
CCn1c(CCCC(=O)O)nc2ccccc21- InChIKey
YWGBWXFMJJEGAH-UHFFFAOYSA-N- Molecular formula
- C13H16N2O2
- Average molar mass
- 232.28 g/mol
Names & identifiers
- Preferred name
- 4-(1-Ethyl-1H-benzoimidazol-2-yl)-butyric acid
- IUPAC
- 4-(1-ethylbenzimidazol-2-yl)butanoic acid
- English name
- 4-(1-Ethyl-1H-benzoimidazol-2-yl)-butyric acid
- Molecular formula
- C13H16N2O2
- Molecular weight
- 232.28
Names & synonyms
4-(1-Ethyl-1H-benzoimidazol-2-yl)-butyric acid878436-85-24-(1-ethylbenzimidazol-2-yl)butanoic acid4-(1-Ethyl-1H-benzo[d]imidazol-2-yl)butanoic acidSBB011645AKOS000302086CS-0366202ST50295098TIMTEC-BB SBB011645ASINEX-REAG BAS 131251111H-Benzimidazole-2-butanoic acid, 1-ethyl-
Database identifiers
- CAS
878436-85-2
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 270
Physicochemical properties
- Boiling point
- 463.4 · 463.4±28.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 4.5 · 4.50±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
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Related reactions
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Compound notes
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