5-Cyanopyridine-2-carboxylic acid

HCID 12400734

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Grundinformationen

CAS: 53234-55-2
Standard-SMILES: N#Cc1ccc(C(=O)O)nc1
InChIKey: HRLVPHGCEGTVLK-UHFFFAOYSA-N
Summenformel: C7H4N2O2
Durchschnittliche Molmasse: 148,12 g/mol
Monoisotopische Masse: 148,02727737

Namen und Bezeichner

Bevorzugter Name: 5-Cyanopyridine-2-carboxylic acid
IUPAC: 5-cyanopyridine-2-carboxylic acid
Englischer Name: 5-Cyanopyridine-2-carboxylic acid
Summenformel: C7H4N2O2
Molmasse: 148.12

Namen und Synonyme

53234-55-25-cyanopicolinic acid5-cyanopyridine-2-carboxylic acidDTXSID20496466RefChem:535083DTXCID20447276684-461-95-cyano-2-pyridinecarboxylic acidMFCD091527755-cyano-pyridine-2-carboxylic acid5-cyano-2-picolinic acidSCHEMBL287315

Weitere Namen anzeigen

5-Cyanopicoliniic Acid5-Cyano-2-pyridinecarboxylic aci5-cyano-2-pyridincarboxylic acid5-Cyano-pyridin-2-carboxylic acid5-Cyanopyridine-2-carboxylic acid 97%2-Pyridinecarboxylicacid,5-cyano-(9CI)

CK2603AKOS005071871CS-W016339AB49711BB-06115-Cyanopyridine-2-carboxylic acid, 97%Z11482822902-PYRIDINECARBOXYLIC ACID, 5-CYANO-

Datenbank-Bezeichner

CAS: 53234-55-2
PubChem CID: 12400734
DTXSID: DTXSID20496466
EC Number: 684-461-9
Nikkaji: J3.355.917H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 74 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 206

Physikochemische Eigenschaften

Schmelzpunkt: 212 · 212-214℃
Siedepunkt: 370.7 · 370.7±27.0 °C(Predicted)
Dichte: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.98 · 2.98±0.10(Predicted)
Aggregatzustand: solid
Wasserlöslichkeit: Sparingly soluble in water.(0.26 g/L) (25°C),
InChI: 1S/C7H4N2O2/c8-3-5-1-2-6(7(10)11)9-4-5/h1-2,4H,(H,10,11)
InChIKey: HRLVPHGCEGTVLK-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(cn1)C#N

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933399990
risk_code: 25
hazard_code: T
safety_code: 45
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Anwendungen

Verwenden5-Cyanopicolinic Acid is a substituted picolinic acid tested for inhibition of DBM (Dopamine β-monooxygenase) from bovine adrenal medulla.