Basic information
- CAS
7418-65-7- Standard SMILES
Nc1ccncc1C(=O)O- InChIKey
IASBMUIXBJNMDW-UHFFFAOYSA-N- Molecular formula
- C6H6N2O2
- Average molar mass
- 138.12 g/mol
- Monoisotopic mass
- 138.04292743
Overview
4-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 4 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 and a 4-aminopyridine.
Names & identifiers
- Preferred name
- 4-Aminonicotinic acid
- IUPAC
- 4-aminopyridine-3-carboxylic acid
- English name
- 4-Amino-3-pyridinecarboxylic acid
- Molecular formula
- C6H6N2O2
- Molecular weight
- 138.12
Names & synonyms
4-aminonicotinic acid7418-65-74-aminopyridine-3-carboxylic acidCHEBI:68577DTXSID00313061RefChem:518253DTXCID00264185628-821-54-Amino-nicotinic acid4-Amino-3-pyridinecarboxylic acid4-Amino Nicotinic Acid4-amino-3-carboxypyridine
Show more names
H-4ANIC-OHAURORA KA-2553AKOS BBS-00001375IFLAB-BB F1957-0006RARECHEM AL BE 13864-Aminonicotinc acid4-AminonicotinicAcid98%4-Aminonicotinic acid 99%
4-aminonicotinicacidMFCD002341833-PYRIDINECARBOXYLIC ACID, 4-AMINO-4-aminonicotinateCHEMBL3617320CS-W002555NSC 266130PS-3347
Database identifiers
- CAS
7418-65-7- PubChem CID
- 319979
- DTXSID
DTXSID00313061- ChEMBL
CHEMBL3617320- ChEBI
CHEBI:68577- EC Number
- 628-821-5
- Nikkaji
- J81.393A
Properties
Computed structural properties
- XLogP
- 0.2
- 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
Physicochemical properties
- Melting point
- 307 · 307-312 °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
- solubility
- Soluble in aqueous acid and base.
- pka
- 2.94 · 2.94±0.10(Predicted)
- form
- Powder
- color
- Cream to yellow
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10)
- InChIKey
- IASBMUIXBJNMDW-UHFFFAOYSA-N
- SMILES
- C1=NC=CC(N)=C1C(O)=O
- CAS DataBase Reference
- 7418 · 7418-65-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- TSCA
- N
- HazardClass
- IRRITANT
- HS Code
- 29333990 · 29333990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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 45 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- N
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Description4-amino Nicotinic acid is a synthetic intermediate that has been used in various syntheses.
Uses4-Aminonicotinic acid has been used in the preparation of 2-methyl-pyrido-oxazine. It is also used as pharmaceutical intermediate.
General Description4-Amino-nicotinic acid is a white to light yellow and faint beige to light beige and faint brown to light brown powder or crystals.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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上海易全化学有限公司021-64196659 13564486206 · [email protected]
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Additional notes
DefinitionChEBI: 4-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 4 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 4-aminopyridine and a nicotinic acid.
Related reactions
16 records
Compound notes
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