Indol-3-carbonsure

Indole-3-Carboxylic Acid

HCID 69867CAS 771-50-6

Grundinformationen

Standard-SMILES
O=C(O)c1c[nH]c2ccccc12
InChIKey
KMAKOBLIOCQGJP-UHFFFAOYSA-N
Summenformel
C9H7NO2
Durchschnittliche Molmasse
161,16 g/mol
Monoisotopische Masse
161,04767846

Überblick

Indole-3-carboxylic acid is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of an indole-3-carboxylate.

Namen und Bezeichner

Bevorzugter Name
Indole-3-Carboxylic Acid
IUPAC
1H-indole-3-carboxylic acid
Lokaler Name
Indol-3-carbonsure
Englischer Name
Indole-3-carboxylic acid
Summenformel
C9H7NO2
Molmasse
161.16

Namen und Synonyme

Indole-3-carboxylic acid1H-Indole-3-carboxylic acid771-50-63-CarboxyindoleCHEBI:2480959711R38B0DTXSID50227886RefChem:923413DTXCID00150377212-231-63-Indoleformic acid3-Indolecarboxylic acid
Weitere Namen anzeigen
ICOe-3-carboxyL3-Indoleformic3-indoleic acid3-IndolecarboxylicIndol-3-carbonsureIndole-3-carboxylic
MFCD000056243-Indolecarboxylate3-Indolylcarboxylic acid3-IndoleformateEINECS 212-231-6Indole - 3 Carboxylic acid3-IndolylcarboxylateTropisetron Hydrochloride EP Impurity B

Datenbank-Bezeichner

CAS
771-50-6
PubChem CID
69867
DTXSID
DTXSID50227886
ChEMBL
CHEMBL387527
ChEBI
CHEBI:24809
UNII
59711R38B0
EC Number
212-231-6
Nikkaji
J113.034J

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2
Polarare Oberfläche (TPSA)
53,1 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
1
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

LogP · 2 Einträge

1.99

1.99

Melting Point206.5 °C
Physical DescriptionSolid
Collision Cross Section132.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physikochemische Eigenschaften

Schmelzpunkt
232 · 232-234 °C (dec.)(lit.)
Siedepunkt
287.44 °C · 287.44°C (rough estimate)
Dichte
1.248 · 1.2480 (rough estimate)
Brechungsindex
1.505 · 1.5050 (estimate)
storage temp.
2 · 2-8°C
Löslichkeit
95 % · Soluble in 95% Ethanol: 50 mg/ml, also soluble in methanol.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (40%)

Sicherheitsdaten

wgk
3
hs_code
29339900
RTECS-Nr.
NK7882892
risk_code
36/37/38-21/22
hazard_code
Xn,Xi
safety_code
22-24/25-36/37/39-26

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites3-Indole carboxylic acid has known human metabolites that include 3-Indole carboxylic acid glucuronide.
Darstellung · 1 Eintrag

synthetischeindole-3-carboxylic acid can be synthesized by the hydrolysis reaction of 3-trichloroacetyl indole: add 235g 3-trichloroacetyl indole into 1000ml methanol, slowly drop an appropriate amount of 50% KOH solution, heat up and reflux for 18 hours, cool to room temperature, The methanol was recovered by concentration, and the residual liquid was left; 1500 ml of water was added to the residual liquid, hydrochloric acid was added dropwise to adjust pH=3~4, and then filtered, and the solid obtained by filtration was dried to obtain 144g of indole-3-carboxylic acid crude product; The crude product was slurried with 100g of ethyl acetate for 25 minutes,filtered and dried to obtain indole-3-carboxylic acid (137g, yield 91.8%).

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: Indole-3-carboxylic acid is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a human metabolite and a bacterial metabolite. It is a conjugate acid of an indole-3-carboxylate.

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