5-methyl-1H-indole-2-carboxylic acid

HCID 259188CAS 10241-97-1

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Grundinformationen

Standard-SMILES: Cc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: DAITVOCMWPNFTL-UHFFFAOYSA-N
Summenformel: C10H9NO2
Durchschnittliche Molmasse: 175,18 g/mol
Monoisotopische Masse: 175,06332853

Namen und Bezeichner

Bevorzugter Name: 5-methyl-1H-indole-2-carboxylic acid
IUPAC: 5-methyl-1H-indole-2-carboxylic acid
Englischer Name: 5-METHYLINDOLE-2-CARBOXYLIC ACID
Summenformel: C10H9NO2
Molmasse: 175.18

Namen und Synonyme

5-Methyl-1H-indole-2-carboxylic acidDAITVOCMWPNFTL-UHFFFAOYSA-DTXSID20293351RefChem:536907DTXCID90244491680-894-2InChI=1/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)10241-97-15-Methylindole-2-carboxylic acid1H-Indole-2-carboxylic acid, 5-methyl-MFCD000471665-Methyl-2-indolecarboxylic acid

Weitere Namen anzeigen

5-Me-ICANSC 88873AKOS JY20834395-Methylindole-2-carboxyllic Acid5-METHYLINDOLE-2-CARBOXYLIC ACID (5MeI2CA)5-Methylindole-2-carboxylic acid≥ 98% (HPLC)

NSC88873CHEMBL23328SCHEMBL704614BDBM50009123NSC-88873CS-W007370NCGC00338875-01SY031705

Datenbank-Bezeichner

CAS: 10241-97-1
PubChem CID: 259188
DTXSID: DTXSID20293351
ChEMBL: CHEMBL23328
EC Number: 680-894-2
Nikkaji: J236.359C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 53,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Schmelzpunkt: 236 · 236-238°C (dec.)
Siedepunkt: 236 °C · 236 °C(Press: 4.0 Torr)
Dichte: 1.34 · 1.340±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 4.48 · 4.48±0.30(Predicted)
Wasserlöslichkeit: Soluble in ethanol (50 mg/ml). Insoluble in water.
BRN: 144055 · 144055
InChI: InChI=1S/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey: DAITVOCMWPNFTL-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(C)C=C2)C=C1C(O)=O
CAS Datenbank: 10241 · 10241-97-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
safety_code: 26-36
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Methylindole-2-carboxylic acid is a compound used in the synthesis of Pin1 inhibitors as potential antitumor agents. reactant in preparation of Pin1 inhibitors as potential antitumor agents reactant in preparation of non-imidazole human histamine H4 receptor antagonists