2-(Diallylamino)isonicotinic acid
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Basic information
- CAS
1019126-96-5- Standard SMILES
C=CCN(CC=C)c1cc(C(=O)O)ccn1- InChIKey
DHKGNYROUPULOG-UHFFFAOYSA-N- Molecular formula
- C12H14N2O2
- Average molar mass
- 218.25 g/mol
- Monoisotopic mass
- 218.10552769
Names & identifiers
- Preferred name
- 2-(Diallylamino)isonicotinic acid
- IUPAC
- 2-[bis(prop-2-enyl)amino]pyridine-4-carboxylic acid
- English name
- 2-(Diallylamino)isonicotinic acid
- Molecular formula
- C12H14N2O2
- Molecular weight
- 218.25
Names & synonyms
2-(DIALLYLAMINO)ISONICOTINIC ACID1019126-96-52-[bis(prop-2-enyl)amino]pyridine-4-carboxylic acidAKOS0002157894-Pyridinecarboxylic acid, 2-(di-2-propen-1-ylamino)-
Database identifiers
- CAS
1019126-96-5- PubChem CID
- 28399853
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 53.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Boiling point
- 435.2 · 435.2±45.0 °C(Predicted)
- Density
- 1.152 · 1.152±0.06 g/cm3(Predicted)
- pka
- 2.04 · 2.04±0.10(Predicted)
- 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_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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