Basic information
- CAS
15569-97-8- Standard SMILES
O=C(O)CCC(O)c1cccnc1- InChIKey
STZOZPPVGWNSMC-UHFFFAOYSA-N- Molecular formula
- C9H11NO3
- Average molar mass
- 181.19 g/mol
- Monoisotopic mass
- 181.07389321
Overview
Gamma-Hydroxy-3-pyridinebutanoate is a member of pyridines.
Names & identifiers
- Preferred name
- 4-Hydroxy-4-(3-pyridyl)butanoic acid
- IUPAC
- 4-hydroxy-4-pyridin-3-ylbutanoic acid
- English name
- (-4-Hydroxy-4-(3-pyridyl)butanoic Acid
- Molecular formula
- C9H11NO3
- Molecular weight
- 181.19
Names & synonyms
4-hydroxy-4-(3-pyridyl)butanoic acid4-HOPC4ARefChem:91255715569-97-84-hydroxy-4-(3-pyridyl)-butanoic acid(-4-Hydroxy-4-(3-pyridyl)butanoic Acid4-hydroxy-4-pyridin-3-ylbutanoic acid4-hydroxy-4-(3-pyridyl)butyric acid4-(3-pyridyl)-4-hydroxybutyric acidAP9AJ7AWV94-HYDROXY-4-(PYRIDIN-3-YL)BUTANOIC ACIDgamma-Hydroxy-3-pyridinebutanoate
Show more names
Cotinine Impurity 4-Hydroxy-3-pyridinebutanoic Acid-(3-Pyridyl)--hydroxybutyric Acid4-HYDROXY-4-PYRIDYL)BUTANOIC ACIDg-Hydroxy-3-pyridinebutanoic Acid4-Hydroxy-4-(3-pyridyl)butyric Acig-(3-Pyridyl)-g-hydroxybutyric Acid
4-hydroxy-4-(3-pyridyl)-butanoategamma-(3-pyridyl)-gamma-hydroxybutyric acidCotinine Impurity 9Butyric acud, 4-hydroxy-4-(3-pyridyl)-UNII-AP9AJ7AWV9SCHEMBL2638943SCHEMBL30082780CHEBI:82573
Database identifiers
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 70.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 172
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 409.3 · 409.3±35.0 °C(Predicted)
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
- pka
- 4.43 · 4.43±0.10(Predicted)
- FDA UNII
- 9 AJ7AWV9 · AP9AJ7AWV9
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-hydroxy-4-(3-pyridyl)-butanoic acid (HPBA) is a known thirdhand smoke metabolite of Nicotine, 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone (NNK), 4-(Methylnitrosamino)-4-(3-pyridyl)butanal (NNA), and N'-Nitrosonornicotine (NNN).
Applications
UsesAn intermediate in the mammalian metabolism of Nicotine
Suppliers3 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
Additional notes
DefinitionChEBI: Gamma-Hydroxy-3-pyridinebutanoate is a member of pyridines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…