3-Iodopyridine-4-carboxylic acid

HCID 619275CAS 57842-10-1

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccncc1I
InChIKey: MJSNRTLYWDXHAQ-UHFFFAOYSA-N
Molecular formula: C6H4INO2
Average molar mass: 249.01 g/mol
Monoisotopic mass: 248.92867637

Names & identifiers

Preferred name: 3-Iodopyridine-4-carboxylic acid
IUPAC: 3-iodopyridine-4-carboxylic acid
English name: 3-Iodoisonicotinic acid
Molecular formula: C6H4INO2
Molecular weight: 249.01

Names & synonyms

3-iodopyridine-4-carboxylic acidRefChem:502782867-555-63-Iodoisonicotinic acid57842-10-13-Iodo-isonicotinic acid3-Iodo-4-pyridinecarboxylic acidMFCD016460724-Pyridinecarboxylic acid, 3-iodo-3-Iodoisonicotinicacid3-iodo-4-pyridinecarboxylicaciSCHEMBL1023235

Show more names

3-Iodo-4-pyridinecarboxylic acid, 95+%3-IODOISONICOTINIC ACID ISO 9001：2015 REACH3-Iodopyridine-4-carboxylic acid, 4-Carboxy-3-iodopyridine

DTXSID30347233SBB065379AKOS005257084AB09565PS-55543-Iodo-4-pyridinecarboxylic acid ,97%3-Iodopyridine-4-carboxylic acid ,97%AC-23251

Database identifiers

CAS: 57842-10-1
PubChem CID: 619275
DTXSID: DTXSID30347233
EC Number: 867-555-6
Nikkaji: J1.773.678G

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 140

Physicochemical properties

Melting point: 205 · 205-210°C
storage temp.: 2 · Sealed in dry,2-8°C
form: Powder
color: Off-white to beige
InChI: 1S/C6H4INO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey: MJSNRTLYWDXHAQ-UHFFFAOYSA-N
SMILES: OC(=O)c1ccncc1I
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · WGK 3
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

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 2 reports by companies from 1 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

wgk: WGK 3
hs_code: 29333990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501

Chemistry & industry

Applications · 1 item

Uses3-Iodoisonicotinic Acid, is an Antituberculotics. It is used on its own for the control of latent tuberculosis and in combination with other drugs for active TB. It works by inhibiting the formation of mycolic acid in the cell wall of Mycobacterium tuberculosis.