2-Aminonicotinic acid

HCID 72930

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Basic information

CAS: 5345-47-1
Standard SMILES: Nc1ncccc1C(=O)O
InChIKey: KPIVDNYJNOPGBE-UHFFFAOYSA-N
Molecular formula: C6H6N2O2
Average molar mass: 138.12 g/mol
Monoisotopic mass: 138.04292744

Names & identifiers

Preferred name: 2-Aminonicotinic acid
IUPAC: 2-aminopyridine-3-carboxylic acid
English name: 2-Aminonicotinic acid
Molecular formula: C6H6N2O2
Molecular weight: 138.12

Names & synonyms

2-Aminonicotinic acid5345-47-12-Aminopyridine-3-carboxylic acid2-Amino-3-pyridinecarboxylic acidNicotinic acid, 2-amino-3-Pyridinecarboxylic acid, 2-amino-CHEBI:68572NSC-3049S29G45VTQ6DTXSID1063801RefChem:85395DTXCID5041437

Show more names

AKOS 921622- aMinoacidH-NH(2)NICOT-OHH-NH(2)PYRD(3)-OHAKOS BBS-00003845TIMTEC-BB SBB004188RARECHEM AL BO 2388

226-296-32-Amino nicotinic acidMFCD00006318aminonicotinic acidCBC 500841NSC 3049CHEMBL33228682-Aminonicotinicacid

Database identifiers

CAS: 5345-47-1
PubChem CID: 72930
DTXSID: DTXSID1063801
ChEMBL: CHEMBL3322868
ChEBI: CHEBI:68572
UNII: S29G45VTQ6
EC Number: 226-296-3
Nikkaji: J81.008H

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 76.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 295 · 295-297 °C (dec.)(lit.)
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: DMSO
pka: 2.94 · 2.94±0.10(Predicted)
form: Crystalline Powder
color: Off-white to light yellow
Water Solubility: soluble
BRN: 119031 · 119031
InChI: InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)
InChIKey: KPIVDNYJNOPGBE-UHFFFAOYSA-N
SMILES: C1(N)=NC=CC=C1C(O)=O
CAS DataBase Reference: 5345 · 5345-47-1(CAS DataBase Reference)
EPA Substance Registry System: 2 · 2-Aminonicotinic acid (5345-47-1)
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-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-37/39-26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29333999 · 29333999
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29333999
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-37/39-26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 2 items

UsesA component of hair dyes.

Uses2-Aminopyridine-3-carboxylic acid can be used as:A ligand to prepare copper(II)-organic coordination compounds.A reactant to prepare pyrido[2′,1′:2,3]imidazo[4,5-c]isoquinolines by reacting with trimethylsilyl cyanide and phthalaldehyde.A reactant to synthesize organo-soluble and thermally stable poly(thiourea-amide-imide) polymers.