5-Methoxyindol-3-ylessigsure

5-Methoxyindoleacetic acid

HCID 18986CAS 3471-31-6

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Grundinformationen

Standard-SMILES: COc1ccc2[nH]cc(CC(=O)O)c2c1
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
Summenformel: C11H11NO3
Durchschnittliche Molmasse: 205,21 g/mol
Monoisotopische Masse: 205,07389321

Namen und Bezeichner

Bevorzugter Name: 5-Methoxyindoleacetic acid
IUPAC: 2-(5-methoxy-1H-indol-3-yl)acetic acid
Lokaler Name: 5-Methoxyindol-3-ylessigsure
Englischer Name: 5-Methoxyindole-3-acetic acid
Summenformel: C11H11NO3
Molmasse: 205.21

Namen und Synonyme

5-Methoxyindole-3-acetic acid3471-31-62-(5-methoxy-1H-indol-3-yl)acetic acid5-Methoxyindoleacetic acidMethoxyindoleacetic acidMSN7CK6ETHDTXSID70188268CHEBI:28281RefChem:536732DTXCID00110759222-438-35-Methoxy-3-indoleacetic acid

Weitere Namen anzeigen

5-MeO-IAA5-methoxyindoleaceticacid2-(5-Methoxy-3-indolyl)acetic acid5-Methoxy-IAATIMTEC-BB SBB003497RARECHEM AL BO 14665-Mehtoxyindoleacetic acid5-Methoxy-3-indolaceticacid5-methoxy-indole-3-aceticaci5-Methoxyindol-3-ylessigsure

5-Methoxyindoleacetate5-Methoxyindol-3-ylacetic acidMFCD000056381H-Indole-3-acetic acid, 5-methoxy-(5-Methoxy-1H-indol-3-yl)acetic acid5-Methoxyindole-3-aceticacidINDOLE-3-ACETIC ACID, 5-METHOXY-UNII-MSN7CK6ETH

Datenbank-Bezeichner

CAS: 3471-31-6
PubChem CID: 18986
DTXSID: DTXSID70188268
ChEMBL: CHEMBL85433
ChEBI: CHEBI:28281
UNII: MSN7CK6ETH
EC Number: 222-438-3
Nikkaji: J139.625K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 62,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 244

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid

Collision Cross Section144 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physikochemische Eigenschaften

Schmelzpunkt: 145 · 145-148 °C (dec.)(lit.)
Siedepunkt: 343.88 °C · 343.88°C (rough estimate)
Dichte: 1.2235 · 1.2235 (rough estimate)
Brechungsindex: 1.513 · 1.5130 (estimate)
storage temp.: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: crystalline
pka: 4.52 · 4.52±0.30(Predicted)
Farbe: light yellow to tan
Wasserlöslichkeit: insoluble
BRN: 187161 · 187161
InChI: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OC)C=C2)C(CC(O)=O)=C1
CAS Datenbank: 3471 · 3471-31-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.