5-(2-Methyl-benzoimidazol-1-yl)-5-oxo-pentanoic acid
Basic information
- CAS
402944-82-5- Standard SMILES
Cc1nc2ccccc2n1C(=O)CCCC(=O)O- InChIKey
BWINMESZIVCYBC-UHFFFAOYSA-N- Molecular formula
- C13H14N2O3
- Average molar mass
- 246.26 g/mol
- Monoisotopic mass
- 246.10044231
Names & identifiers
- Preferred name
- 5-(2-Methyl-benzoimidazol-1-yl)-5-oxo-pentanoic acid
- IUPAC
- 5-(2-methylbenzimidazol-1-yl)-5-oxopentanoic acid
- English name
- 5-(2-Methyl-benzoimidazol-1-yl)-5-oxo-pentanoic acid
- Molecular formula
- C13H14N2O3
- Molecular weight
- 246.26
Names & synonyms
402944-82-55-(2-Methyl-benzoimidazol-1-yl)-5-oxo-pentanoic acid5-(2-methyl-1H-benzo[d]imidazol-1-yl)-5-oxopentanoic acid5-(2-methylbenzimidazolyl)-5-oxopentanoic acid5-(2-methylbenzimidazol-1-yl)-5-oxopentanoic acidOprea1_613327Oprea1_666367IFLab1_004138DTXSID50355234HMS1423M02SBB018274STK721849
Show more names
1H-Benzimidazole-1-pentanoic acid, 2-methyl-δ-oxo-
AKOS000301375ST50108438SR-01000317947SR-01000317947-15-(2-methyl-1H-benzimidazol-1-yl)-5-oxopentanoic acidF0852-01815-(2-methyl-1H-benzo[d]imidazol-1-yl)-5-oxopentanoicacid5-(2-Methyl-1H-1,3-benzimidazol-1-yl)-5-oxopentanoic acid
Database identifiers
- CAS
402944-82-5- PubChem CID
- 794483
- DTXSID
DTXSID50355234
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 72.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 332
Physicochemical properties
- Boiling point
- 488.4 · 488.4±47.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 4.57 · 4.57±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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Compound notes
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