2,5-Dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole-3-carboxylic acid
Basic information
- CAS
306936-15-2- Standard SMILES
Cc1cc(C(=O)O)c(C)n1Cc1ccncc1- InChIKey
IHQUENCAKSKBOG-UHFFFAOYSA-N- Molecular formula
- C13H14N2O2
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.10552769
Names & identifiers
- Preferred name
- 2,5-Dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole-3-carboxylic acid
- IUPAC
- 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
- English name
- 2,5-Dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxylic acid
- Molecular formula
- C13H14N2O2
- Molecular weight
- 230.26
Names & synonyms
306936-15-22,5-Dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole-3-carboxylic acidDTXSID903712512,5-Dimethyl-1-((pyridin-4-yl)methyl)-1H-pyrrole-3-carboxylic acidRefChem:247533DTXCID10322285878-151-42,5-dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxylic acid2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acidMFCD015672181H-Pyrrole-3-carboxylic acid, 2,5-dimethyl-1-(4-pyridinylmethyl)-2,5-dimethyl-1-(4-pyridylmethyl)pyrrole-3-carboxylic acid
Show more names
BUTTPARK 97\57-06Reaxys ID: 156199812,5-DIMETHYL-1-(4-PICOLYL)PYRROLE-3-CARBOXYLIC ACID3-Carboxy-2,5-dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole, 4-[(3-Carboxy-2,5-dimethyl-1H-pyrrol-1-yl)methyl]pyridine
Maybridge1_008545Oprea1_410683MLS000850965SCHEMBL3345961CHEMBL1346561HMS565M09HMS2794N05GMA93615
Database identifiers
- CAS
306936-15-2- PubChem CID
- 2736289
- DTXSID
DTXSID90371251- ChEMBL
CHEMBL1346561- EC Number
- 878-151-4
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 277
Experimental & physicochemical properties
Solubility32.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 171 °C · 171 °C
- form
- powder
- color
- Pale brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 271 · P271-P280
- Hazard Codes
- Xi
- Safety Statements
- 24 · 24/25
- Hazard Note
- Irritant
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271-P280
Suppliers
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Related reactions
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Compound notes
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