5-Amino-2-fluoroisonicotinic acid

HCID 2762511CAS 171178-43-1

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1cnc(F)cc1C(=O)O
InChIKey: DKYUCRYPZALEMP-UHFFFAOYSA-N
Molecular formula: C6H5FN2O2
Average molar mass: 156.11 g/mol
Monoisotopic mass: 156.03350562

Names & identifiers

Preferred name: 5-Amino-2-fluoroisonicotinic acid
IUPAC: 5-amino-2-fluoropyridine-4-carboxylic acid
English name: 5-Amino-2-fluoro-isonicotinic acid
Molecular formula: C6H5FN2O2
Molecular weight: 156.11

Names & synonyms

171178-43-15-amino-2-fluoroisonicotinic acidDTXSID60376278RefChem:300967DTXCID60327306695-775-05-amino-2-fluoropyridine-4-carboxylic acid5-Amino-2-fluoro-isonicotinic acid4-Pyridinecarboxylicacid, 5-amino-2-fluoro-5-Amino-2-fluoro-4-pyridinecarboxylic acidMFCD034117244-PYRIDINECARBOXYLIC ACID, 5-AMINO-2-FLUORO-

Show more names

5-Amino-2-fluoropyridine-4-carboxylicaci5-AMINO-2-FLUOROPYRIDINE-4-CARBOXYLIC AC5-Amino-2-fluoropyridin-4-carboxylic acid4-Pyridinecarboxylicacid,5-amino-2-fluoro-(9CI)5-AMino-2-fluoro-isonicotinic acid Methyl ester5-Amino-2-fluoropyridine-4-carboxylic acid, 5-Amino-4-carboxy-2-fluoropyridine

SCHEMBL44769225-Amino-2-fluoro-4-pyridinecaSCHEMBL294422225-Amino-2-fluoroisonicotinicacidDKYUCRYPZALEMP-UHFFFAOYSA-NSBB065388AKOS004916786CS-W006661

Database identifiers

CAS: 171178-43-1
PubChem CID: 2762511
DTXSID: DTXSID60376278
EC Number: 695-775-0
Nikkaji: J763.334C

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 76.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 165

Physicochemical properties

Boiling point: 514.4 · 514.4±50.0 °C(Predicted)
Density: 1.535 · 1.535±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: powder
pka: 3.77 · 3.77±0.10(Predicted)
color: Yellow
InChI: InChI=1S/C6H5FN2O2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2H,8H2,(H,10,11)
InChIKey: DKYUCRYPZALEMP-UHFFFAOYSA-N
SMILES: C1(F)=NC=C(N)C(C(O)=O)=C1
CAS DataBase Reference: 171178 · 171178-43-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

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, P317, 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.