trans-3-(3-Pyridyl)acrylic acid

HCID 776396CAS 1126-74-5

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Grundinformationen

Standard-SMILES: O=C(O)/C=C/c1cccnc1
InChIKey: VUVORVXMOLQFMO-ONEGZZNKSA-N
Summenformel: C8H7NO2
Durchschnittliche Molmasse: 149,15 g/mol
Monoisotopische Masse: 149,04767847

Namen und Bezeichner

Bevorzugter Name: trans-3-(3-Pyridyl)acrylic acid
IUPAC: (E)-3-pyridin-3-ylprop-2-enoic acid
Englischer Name: 3-(3-PYRIDYL)ACRYLIC ACID
Summenformel: C8H7NO2
Molmasse: 149.15

Namen und Synonyme

19337-97-4trans-3-(3-Pyridyl)acrylic acid3-(3-Pyridyl)acrylic acid3-(Pyridin-3-yl)acrylic acid(E)-3-(pyridin-3-yl)acrylic acid3-Pyridineacrylic acid3-Pyridylacrylic acid(2E)-3-(pyridin-3-yl)prop-2-enoic acid(E)-3-pyridin-3-ylprop-2-enoic acid(2E)-3-(3-Pyridinyl)-2-propenoic acid3-(pyridin-3-yl)prop-2-enoic acidMFCD00006410

Weitere Namen anzeigen

AKOS AUF2066RARECHEM BK HC S246B-(3-PYRIDYL)ACRYLIC ACID3-(3-Pyridine)acrylic acidTrans pyridyl acrylic acid3-PYRIDIN-3-YL-ACRYLIC ACID(E)-3-PYRID-3YL)ACRYLIC ACIDtrans-3-Pyridineacrylic acid.

(2E)-3-pyridin-3-ylacrylic acidtrans-3-(3-Pyridyl)acrylicacidVUVORVXMOLQFMO-ONEGZZNKSA-2-Propenoic acid, 3-(3-pyridinyl)-EN300-3214053-pyridin-3-ylacrylic acid3-(3-Pyridyl)propenoic acid(2E)-3-(3-pyridyl)prop-2-enoic acid

Datenbank-Bezeichner

CAS: 1126-74-5、19337-97-4
PubChem CID: 776396
DTXSID: DTXSID701305000
ChEMBL: CHEMBL1771759
EC Number: 606-291-6、952-021-8
Nikkaji: J1.100.544F、J122H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 50,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 165

Experimentelle und physikochemische Eigenschaften

Solubility>22.4 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 232 · 232-235 °C (dec.)(lit.)
Siedepunkt: 307.6 · 307.6±17.0 °C(Predicted)
Dichte: 1.261 · 1.261±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 3.13 · 3.13±0.10(Predicted)
Aggregatzustand: powder
Farbe: White
BRN: 113290 · 113290
InChI: InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/b4-3+
InChIKey: VUVORVXMOLQFMO-ONEGZZNKSA-N
SMILES: C(O)(=O)/C=C/C1=CC=CN=C1
CAS Datenbank: 19337 · 19337-97-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 65 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

F: 10
wgk: 3
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendentrans-3-(3-Pyridyl)acrylic acid is a useful synthetic intermediate. It is also used to prepare aminomethyl benzimidazoles, which acts as an inhibitor of gelatinase B. Further, it is used in the preparation of aminopyridines as antibacterial enoyl acyl carrier protein reductase inhibitors.