Pyrrol-2-carbonsure
Pyrrole-2-Carboxylic Acid
Grundinformationen
- CAS
634-97-9- Standard-SMILES
O=C(O)c1ccc[nH]1- InChIKey
WRHZVMBBRYBTKZ-UHFFFAOYSA-N- Summenformel
- C5H5NO2
- Durchschnittliche Molmasse
- 111,1 g/mol
- Monoisotopische Masse
- 111,0320284
Überblick
Pyrrole-2-carboxylic acid is a pyrrolecarboxylic acid that is 1H-pyrrole carrying a carboxy substituent at position 2. It has a role as a plant metabolite. It is a conjugate acid of a pyrrole-2-carboxylate.
Namen und Bezeichner
- Bevorzugter Name
- Pyrrole-2-Carboxylic Acid
- IUPAC
- 1H-pyrrole-2-carboxylic acid
- Lokaler Name
- Pyrrol-2-carbonsure
- Englischer Name
- Pyrrole-2-carboxylic acid
- Summenformel
- C5H5NO2
- Molmasse
- 111.1
Namen und Synonyme
PYRROLE-2-CARBOXYLIC ACID634-97-91H-Pyrrole-2-carboxylic acidMinaline2-Pyrrolecarboxylic acidMinalin2NNB85QQT9NSC-48130CHEBI:36751DTXSID50212813RefChem:483441DTXCID80135304
Weitere Namen anzeigen
2-MialineH-PYL(2)-OHH-PYLE(2)-OHTIMTEC-BB SBB004332RARECHEM AL BO 11902-Carboxy-1H-pyrrole
211-221-9Pyrrole-2-carboxylicacidMFCD000052192-CARBOXYPYRROLECHEMBL509027ZINC1586481H-Pyrrolecarboxylic acidPYC
Datenbank-Bezeichner
- CAS
634-97-9- PubChem CID
- 12473
- DTXSID
DTXSID50212813- ChEMBL
CHEMBL509027- ChEBI
CHEBI:36751- UNII
- 2NNB85QQT9
- EC Number
- 211-221-9
- Nikkaji
- J1.713B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 53,1 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 103
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesBoiling point
LogP
0.85
0.85
Physical DescriptionSolid
Collision Cross Section
113.8 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
114.3 Ų [M-H]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 204 · 204-208 °C (dec.) (lit.)
- Siedepunkt
- 340.3 · 340.3±15.0 °C(Predicted)
- Dichte
- 0.862 · 0.862
- Brechungsindex
- 1.441 · 1.441-1.445
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- Soluble in methanol.
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information1H-Pyrrole-2-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2933990099
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
VerwendenPyrrole-2-carboxylic acid is small amphoteric polar metabolite produced by many Streptomyces species, often co-produced with its dimer, pyrocoll. Pyrrole-2-carboxylic acid is an important dereplication standard in discovery, displaying a distinctive UV spectrum and a broad range of biological activities, albeit weak. More recently, pyrrole-2-carboxylic has demonstrated antiparasitic activity against Trypanosomes by selective proline racemase inhibition and has potent antifungal activity against Phytophthora.
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