2-Methyl-3-[(pyridin-3-ylmethyl)-amino]-benzoic acid
Basic information
- CAS
878714-39-7- Standard SMILES
Cc1c(NCc2cccnc2)cccc1C(=O)O- InChIKey
NGXRKJYCGOTLFE-UHFFFAOYSA-N- Molecular formula
- C14H14N2O2
- Average molar mass
- 242.27 g/mol
- Monoisotopic mass
- 242.10552769
Names & identifiers
- Preferred name
- 2-Methyl-3-[(pyridin-3-ylmethyl)-amino]-benzoic acid
- IUPAC
- 2-methyl-3-(pyridin-3-ylmethylamino)benzoic acid
- English name
- 2-methyl-3-[(3-pyridinylmethyl)amino]benzoic acid
- Molecular formula
- C14H14N2O2
- Molecular weight
- 242.27
Names & synonyms
878714-39-72-methyl-3-[(3-pyridinylmethyl)amino]benzoic acid2-Methyl-3-[(pyridin-3-ylmethyl)-amino]-benzoic acid2-Methyl-3-((pyridin-3-ylmethyl)amino)benzoic acid2-methyl-3-(pyridin-3-ylmethylamino)benzoic acidMFCD073952172-methyl-3-[(pyridin-3-ylmethyl)amino]benzoic acid2-methyl-3-{[(pyridin-3-yl)methyl]amino}benzoic acid2-Methyl-3-(3-pyridylmethylamino)benzoic acidMLS001208872CHEMBL1302908SCHEMBL15709282
Show more names
AKOS LT-1142X0412Benzoic acid, 2-methyl-3-[(3-pyridinylmethyl)amino]-2-methyl-3-[(3-pyridinylmethyl)amino]benzoic acid(SALTDATA: FREE)
DTXSID00424621HMS2813G23BBL002373SBB011828STK511826AKOS000285004SMR000504400VS-01057
Database identifiers
- CAS
878714-39-7- PubChem CID
- 6492091
- DTXSID
DTXSID00424621- ChEMBL
CHEMBL1302908
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 62.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 283
Experimental & physicochemical properties
Solubility>36.3 [ug/mL] (The mean of the results at pH 7.4)
Chemistry & industry
Applications
UsesUsed in organic synthesis.
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Related reactions
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Compound notes
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