Basic information
- CAS
17270-50-7- Standard SMILES
O=C(O)CCCc1cccnc1- InChIKey
MFYZACBRKCFXDV-UHFFFAOYSA-N- Molecular formula
- C9H11NO2
- Average molar mass
- 165.19 g/mol
Overview
3-Pyridinebutanoic acid is a member of pyridines.
Names & identifiers
- Preferred name
- 3-Pyridinebutanoic acid
- IUPAC
- 4-pyridin-3-ylbutanoic acid
- English name
- 4-(pyridin-3-yl)butanoic acid
- Molecular formula
- C9H11NO2
- Molecular weight
- 165.19
Names & synonyms
3-pyridinebutanoic acid4-(pyridin-3-yl)butanoic acid4-pyridin-3-ylbutanoic acid3-Pyridinebutanoate4-Pyridin-3-ylbutanoate4-3-Pyridyl-butanoic acid4-(3-pyridyl)-butanoic acid4-3-PYRIDYL-BUTANOATERefChem:953924-(Pyridin-3-yl)butanoateInChI=1/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,1217270-50-7
Show more names
477251-67-54-(3-pyridyl)-butanoate4-pyridin-3-yl-butyric acid3-pyridine butanoic acid4-(3-pyridyl)-butyric acid4-(pyridin-3-yl)butanoicacid4-(3-pyridil)-butanoic AcidSCHEMBL1583762
Database identifiers
- CAS
17270-50-7、477251-67-5- PubChem CID
- 114
- ChEMBL
CHEMBL3544626- ChEBI
CHEBI:173736- EC Number
- 179-702-5
- Nikkaji
- J557.308D
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 324.1 · 324.1±17.0 °C(Predicted)
- Density
- 1.154 · 1.154±0.06 g/cm3(Predicted)
- pka
- 4.6 · 4.60±0.10(Predicted)
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%)
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-(3-pyridil)-butanoic Acid is a known thirdhand smoke metabolite of Nicotine.
Upstream & downstream products
Upstream raw materials
Suppliers1 total
北京珐默兹医药科技有限公司010-80339217; 13331045123 · [email protected]
Additional notes
DefinitionChEBI: 3-Pyridinebutanoic acid is a member of pyridines.
Related reactions
5 records
Compound notes
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