Basic information
- CAS
484664-50-8- Standard SMILES
C#C[C@H]1C=CC[C@@H](C(=O)O)N1- InChIKey
QGQNNIBXIFGPMZ-BQBZGAKWSA-N- Molecular formula
- C8H9NO2
- Average molar mass
- 151.16 g/mol
- Monoisotopic mass
- 151.06332853
Names & identifiers
- Preferred name
- (2S,6R)-6-ethynyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
- IUPAC
- (2S,6R)-6-ethynyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
- English name
- 2-Pyridinecarboxylic acid, 6-ethynyl-1,2,3,6-tetrahydro-, (2S,6R)- (9CI)
- Molecular formula
- C8H9NO2
- Molecular weight
- 151.16
Names & synonyms
484664-50-8(2S,6R)-6-ethynyl-1,2,3,6-tetrahydropyridine-2-carboxylic acidDTXSID906636482-Pyridinecarboxylic acid, 6-ethynyl-1,2,3,6-tetrahydro-, (2S,6R)-2-Pyridinecarboxylic acid, 6-ethynyl-1,2,3,6-tetrahydro-, (2S,6R)- (9CI)
Database identifiers
- CAS
484664-50-8- PubChem CID
- 45079080
- DTXSID
DTXSID90663648
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Boiling point
- 292.8 · 292.8±40.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 2.01 · 2.01±0.40(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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