3-Pyridineacetic acid
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Basic information
- CAS
501-81-5- Standard SMILES
O=C(O)Cc1cccnc1- InChIKey
WGNUNYPERJMVRM-UHFFFAOYSA-N- Molecular formula
- C7H7NO2
- Average molar mass
- 137.14 g/mol
- Monoisotopic mass
- 137.04767846
Overview
3-pyridylacetic acid is a monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of pyridines.
Names & identifiers
- Preferred name
- 3-Pyridineacetic acid
- IUPAC
- 2-pyridin-3-ylacetic acid
- English name
- 3-Pyridylacetic acid
- Molecular formula
- C7H7NO2
- Molecular weight
- 137.14
Names & synonyms
3-pyridineacetic acid3-pyridylacetic acid501-81-52-(pyridin-3-yl)acetic acidlioxoneminedilPiristerol2-(3-pyridyl)acetic acidhomonicotinic acid(pyridin-3-yl)acetic acidpyridin-3-ylacetic acid3-pyridyl acetic acid
Show more names
ToneonColetinPiridilLessterolTIMTEC-BB SBB005848RARECHEM AL BO 0218
3-pyridine-acetic acidNSC 70769NSC-70769EINECS 207-928-7alpha-(3-Pyridyl)acetic acidDTXSID3060110CHEBI:863903-PYRIDINEACETIC ACID [MI]
Database identifiers
- CAS
501-81-5、6419-36-9- PubChem CID
- 108
- DTXSID
DTXSID3060110- ChEMBL
CHEMBL1741437- ChEBI
CHEBI:86390- UNII
- 7UFO07435N
- EC Number
- 207-928-7、229-148-6
- Nikkaji
- J58.010D
Properties
Computed structural propertiesFilling in
- XLogP
- -0.1
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 125
Experimental & physicochemical properties
LogP-2.42
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 144 · 144-146°C
- Boiling point
- 301.6 · 301.6±17.0 °C(Predicted)
- Density
- 1.245 · 1.245±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Soluble in DMSO
- form
- crystalline solid
- pka
- 3.59 · 3.59±0.10(Predicted)
- color
- White to off-white
- InChI
- InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
- InChIKey
- WGNUNYPERJMVRM-UHFFFAOYSA-N
- SMILES
- C1=NC=CC=C1CC(O)=O
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 76 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302 (84.8%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Regulatory InformationStatus: Active Update: 22-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33252
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Acute Tox. 4 (84.8%)
Safety data
- tsca
- TSCA listed
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-36
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/Metabolites3-Pyridilacetic Acid is a known thirdhand smoke metabolite of Nicotine.
Uses & manufacturing
General Manufacturing Information3-Pyridineacetic acid: ACTIVE
Upstream & downstream products
Upstream raw materials
Related reactions
92 records
Compound notes
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