Grundinformationen
- Standard-SMILES
CC1=Nc2ccc(C(=O)O)cc2C1(C)C- InChIKey
QUDAPQXQGBIUAR-UHFFFAOYSA-N- Summenformel
- C12H13NO2
- Durchschnittliche Molmasse
- 203,24 g/mol
- Monoisotopische Masse
- 203,09462866
Namen und Bezeichner
- Bevorzugter Name
- 2,3,3-Trimethyl-3H-indole-5-carboxylic acid
- IUPAC
- 2,3,3-trimethylindole-5-carboxylic acid
- Englischer Name
- 2,3,3-trimethyl-3H-indole-5-carboxylic acid
- Summenformel
- C12H13NO2
- Molmasse
- 203.24
Namen und Synonyme
2,3,3-Trimethyl-3H-indole-5-carboxylic acid84100-84-5EINECS 282-162-4DTXSID50232995RefChem:81191DTXCID80155486282-162-42,3,3-trimethylindole-5-carboxylic acid2,3,3-trimethyl-5-carboxyindolenineMFCD010997393H-Indole-5-carboxylicacid, 2,3,3-trimethyl-2,3,3-trimethyl-3H-indole-5-carboxylicacid
Weitere Namen anzeigen
2,3,3-Trimethyl-3H-indole-5-carbo2,3,3-trimethyl-5-carboxy-3H-indole5-Carboxy-2,3,3-trimethyl-3H-indole, 2,3,3-Trimethylindolenine-5-carboxylic acid
3H-Indole-5-carboxylic acid, 2,3,3-trimethyl-5-Carboxy-2,3,3-trimethyl-3H-indole2,3,3-Trimethylindolenine-5-carboxylic acidVUN3VA4S9PSCHEMBL134976SCHEMBL29367860JDA10084STL301705
Datenbank-Bezeichner
- CAS
84100-84-5- PubChem CID
- 3019696
- DTXSID
DTXSID50232995- UNII
- VUN3VA4S9P
- EC Number
- 282-162-4
- Nikkaji
- J297.532G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 49,7 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 320
Physikochemische Eigenschaften
- Schmelzpunkt
- 208 · 208-210℃
- Siedepunkt
- 350.2 · 350.2±42.0 °C(Predicted)
- Dichte
- 1.19 · 1.19
- Dampfdruck
- 0 Pa · 0Pa at 25℃
- storage temp.
- Refrigerator
- Löslichkeit
- Chloroform (Slightly), Dichloromethane (Slightly), Ethanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 3.28 · 3.28±0.60(Predicted)
- Farbe
- Yellow to Dark Yellow
- Wasserlöslichkeit
- 442 mg/L · 442mg/L at 20℃
- InChI
- InChI=1S/C12H13NO2/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H,14,15)
- InChIKey
- QUDAPQXQGBIUAR-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C(C(O)=O)C=C2)C(C)(C)C=1C
- LogP
- 3.84 at · 3.84 at 25℃
Sicherheit und Regulatorisches
Sicherheitsdaten
- hs_code
- 2916399090
Chemie und Industrie
Anwendungen
VerwendenIntermediate in the synthesis of cyanine dyes for fluorescence imaging of tumor hypoxia and as contrast agents for near-IR tumor imaging.
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