5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid

HCID 11073792

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Grundinformationen

CAS: 253870-02-9
Standard-SMILES: Cc1[nH]c(C=O)c(C)c1C(=O)O
InChIKey: YCIHQDVIAISDPS-UHFFFAOYSA-N
Summenformel: C8H9NO3
Durchschnittliche Molmasse: 167,16 g/mol
Monoisotopische Masse: 167,05824315

Namen und Bezeichner

Bevorzugter Name: 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid
IUPAC: 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
Englischer Name: 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
Summenformel: C8H9NO3
Molmasse: 167.16

Namen und Synonyme

5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid253870-02-91H-PYRROLE-3-CARBOXYLIC ACID, 5-FORMYL-2,4-DIMETHYL-DTXSID10454191RefChem:536029DTXCID40405010607-716-85-FORMYL-2,4-DIMETHYLPYRROLE-3-CARBOXYLIC ACIDMFCD062023423,5-Dimethyl-2-formylpyrrole-4-carboxylic acidSunitinib Impurity 223,5-dimethyl-2-formyl-1h-pyrrole-4-carboxylic acid

Weitere Namen anzeigen

5-Formyl-2-2,4-dimethyLSunitinib Impurity 27Sunitinib interMediate5-ForMyl-2,4-diMethyl-1H-4-dimethyl-1H-pyrrole-3-carboxylic acid5-Formyl-2-4-dimethylpyrole-2-carboxylic Acid

5-Formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid3Y-00542,4-dimethyl-5-formylpyrrole-3-carboxylic acid1H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-; 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid; 2,4-Dimethyl-5-formyl-1H-pyrrole-3-carboxylic acid; 2,4-Dimethyl-5-formylpyrrole-3-carboxylic acid; 5-Formyl-2,4-dimethylpyrrole-3-carboxylic acidSCHEMBL3941395-formyl-2,4-dimethyl-1H-pyrrole-3- carboxylic acid2,4-Dimethyl-5-formyl-1H-pSBB053097

Datenbank-Bezeichner

CAS: 253870-02-9
PubChem CID: 11073792
DTXSID: DTXSID10454191
EC Number: 607-716-8
Nikkaji: J1.979.949B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 70,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 204

Physikochemische Eigenschaften

Schmelzpunkt: 283 °C · 283°C(lit.)
Siedepunkt: 374.9 · 374.9±42.0 °C(Predicted)
Dichte: 1.342 · 1.342±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Aqueous Base (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 5.56 · 5.56±0.50(Predicted)
Aggregatzustand: Solid
Farbe: Beige
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
InChIKey: YCIHQDVIAISDPS-UHFFFAOYSA-N
SMILES: N1C(C=O)=C(C)C(C(O)=O)=C1C
CAS Datenbank: 253870 · 253870-02-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 72.5% (29 of 40) of all reports.

Warning

H302 (17.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.