3-Hydroxymethyl-beta-carboline

HCID 5353338CAS 65474-79-5

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Grundinformationen

Standard-SMILES: OCc1cc2c(cn1)[nH]c1ccccc12
InChIKey: CPBYHTDUBNSBQM-UHFFFAOYSA-N
Summenformel: C12H10N2O
Durchschnittliche Molmasse: 198,22 g/mol
Monoisotopische Masse: 198,07931294

Überblick

9H-pyrido[3,4-b]indol-3-ylmethanol is a member of beta-carbolines.

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxymethyl-beta-carboline
IUPAC: 9H-pyrido[3,4-b]indol-3-ylmethanol
Englischer Name: 3-HYDROXYMETHYL-BETA-CARBOLINE
Summenformel: C12H10N2O
Molmasse: 198.22

Namen und Synonyme

65474-79-53-hydroxymethyl-beta-carboline00QJ5EQT3E9H-pyrido(3,4-b)indole-3-methanol9H-Pyrido[3,4-b]indole-3-methanolDTXSID20215795RefChem:502572DTXCID501382869H-pyrido[3,4-b]indol-3-ylmethanol(9H-pyrido[3,4-b]indol-3-yl)methanol3-Hydroxymethyl-|A-carboline3-HYDROXYMETHYL-b-CARBOLINE

Weitere Namen anzeigen

3-Hydroxymethyl-β-carboline(9H-B-CARBOLIN-3-YL)-METHANOL3-HYDROXYMETHYL-B-CARBOLINE (3-HMC)

3-HMC{9H-PYRIDO[3,4-B]INDOL-3-YL}METHANOLPrestwick_970UNII-00QJ5EQT3E3-(hydroxymethyl)-beta-carboline(9H-beta-Carbolin-3-yl)-methanolMFCD00055074Biomol-NT_000286

Datenbank-Bezeichner

CAS: 65474-79-5
PubChem CID: 5353338
DTXSID: DTXSID20215795
ChEMBL: CHEMBL1608978、CHEMBL417982
ChEBI: CHEBI:114188
UNII: 00QJ5EQT3E
EC Number: 817-069-5
Nikkaji: J546.806J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 48,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 234

Physikochemische Eigenschaften

Schmelzpunkt: 225 · 225-228°
Siedepunkt: 466 · 466.0±30.0 °C(Predicted)
Dichte: 1.385 · 1.385±0.06 g/cm3(Predicted)
pka: 13 · 13+-.0.10(Predicted)
Aggregatzustand: Yellow solid.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.