Basic information
- CAS
24242-19-1- Standard SMILES
Nc1cncc(C(=O)O)c1- InChIKey
BYIORJAACCWFPU-UHFFFAOYSA-N- Molecular formula
- C6H6N2O2
- Average molar mass
- 138.12 g/mol
- Monoisotopic mass
- 138.04292743
Overview
5-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 5 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It is functionally related to a nicotinic acid.
Names & identifiers
- Preferred name
- 5-Aminonicotinic Acid
- IUPAC
- 5-aminopyridine-3-carboxylic acid
- English name
- 5-Aminonicotinic acid
- Molecular formula
- C6H6N2O2
- Molecular weight
- 138.12
Names & synonyms
5-Aminonicotinic acid24242-19-15-aminopyridine-3-carboxylic acidCHEBI:68578DTXSID70326623RefChem:102001DTXCID60277736625-282-85-Amino-nicotinic acid5-AminonicotinicacidMFCD00129116Oprea1_455519
Show more names
AURORA KA-3032JACS-24242-19-1AKOS BBS-00001362IFLAB-BB F1926-00055-Ammonionicotinate5-Aminonicotinic aciOTAVA-BB BB70175200565-AMINOISOPHTHALICACID
5-AMINO-3-PYRIDINECARBOXYLIC ACIDMLS0010491625-ammoniopyridine-3-carboxylateCHEMBL1491941GEO-00183STK802560PB130295-Aminopyridine-3-carboxylic acid, 97%
Database identifiers
- CAS
24242-19-1- PubChem CID
- 354316
- DTXSID
DTXSID70326623- ChEMBL
CHEMBL1491941- ChEBI
CHEBI:68578
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 76.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 138
Experimental & physicochemical properties
Solubility>20.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 293 °C · 293 °C
- Boiling point
- 253.51 °C · 253.51°C (rough estimate)
- Density
- 1.3471 · 1.3471 (rough estimate)
- refractive index
- 1.51 · 1.5100 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 2.36 · 2.36±0.10(Predicted)
- form
- Crystalline Powder
- color
- Golden-brown
- BRN
- 115848 · 115848
- InChI
- InChI=1S/C6H6N2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,7H2,(H,9,10)
- InChIKey
- BYIORJAACCWFPU-UHFFFAOYSA-N
- SMILES
- C1=NC=C(N)C=C1C(O)=O
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.6%): 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)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 36/37/38-20/21/22-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Aminonicotinic acid is used in the synthesis of coordination polymers, bioluminescent reagents and biological active agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
26 records
Compound notes
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