Oxatomid
Oxatomide
Grundinformationen
- CAS
60607-34-3- Standard-SMILES
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1- InChIKey
BAINIUMDFURPJM-UHFFFAOYSA-N- Summenformel
- C27H30N4O
- Durchschnittliche Molmasse
- 426,6 g/mol
- Monoisotopische Masse
- 426,24196158
Überblick
Oxatomide is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one substituted by a 3-[4-(diphenylmethyl)piperazin-1-yl]propyl group at position 1. It is an anti-allergic drug. It has a role as a geroprotector, a H1-receptor antagonist, a serotonergic antagonist, an anti-allergic agent and an anti-inflammatory agent. It is a member of benzimidazoles, a N-alkylpiperazine and a diarylmethane.
Namen und Bezeichner
- Bevorzugter Name
- Oxatomide
- IUPAC
- 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one
- Lokaler Name
- Oxatomid
- Englischer Name
- Oxatomide
- Summenformel
- C27H30N4O
- Molmasse
- 426.55
Namen und Synonyme
oxatomide60607-34-3TinsetCeltectOxatimideOxatomidaOxatomidumKW-4354CobionaDastenR-35443DTXSID4045181
Weitere Namen anzeigen
TinseTruxar35443CenacertFensedyl
1-[3-[4-(Diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-2H-benzimidazol-2-oneR 35,443J31IL9Z2EENSC-309710CHEBI:319431-(3-(4-(Diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-2H-benzimidazol-2-one1-(3-(4-(Diphenylmethyl)-1-piperazinyl)propyl)-2-benzimidazolinone2H-Benzimidazol-2-one, 1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-
Datenbank-Bezeichner
- CAS
60607-34-3- PubChem CID
- 4615
- DTXSID
DTXSID4045181- ChEMBL
CHEMBL13828- ChEBI
CHEBI:31943- UNII
- J31IL9Z2EE
- EC Number
- 262-320-9
- Nikkaji
- J18.379B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,1
- Polarare Oberfläche (TPSA)
- 38,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 32
- Formalladung
- 0
- Komplexität
- 574
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
LogP2.73
Physikochemische Eigenschaften
- Schmelzpunkt
- 153.6 C · 153.60C
- Siedepunkt
- 541.98 °C · 541.98°C (rough estimate)
- Dichte
- 1.1239 · 1.1239 (rough estimate)
- Brechungsindex
- 1.6 · 1.6000 (estimate)
- storage temp.
- Refrigerator
- Löslichkeit
- DMSO: soluble
- Aggregatzustand
- White solid.
- pka
- 12.2 · 12.20±0.30(Predicted)
- Farbe
- white
- InChI
- 1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
- InChIKey
- BAINIUMDFURPJM-UHFFFAOYSA-N
- SMILES
- O=C1Nc2ccccc2N1CCCN3CCN(CC3)C(c4ccccc4)c5ccccc5
- CAS Datenbank
- 60607 · 60607-34-3(CAS DataBase Reference)
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Other Safety InformationIMAP assessments - 2H-Benzimidazol-2-one, 1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Toxikologische Informationen
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Oxatomide
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
Sicherheitsdaten
- wgk
- 3
- RTECS-Nr.
- DE2276000
- risk_code
- 22-36/37/38
- Toxizität
- LD50 in guinea pigs, mice, rats (mg/kg): 320, >2560, >2560 orally; 23, 27, 30 i.v. (Richards)
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Pharmakologische Informationen
ATC Code
R - Respiratory system
QR - Respiratory system
MeSH Pharmacological Classification
Drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. Included here are the classical antihistaminics that antagonize or prevent the action of histamine mainly in immediate hypersensitivity. They act in the bronchi, capillaries, and some other smooth muscles, and are used to prevent or allay motion sickness, seasonal rhinitis, and allergic dermatitis and to induce somnolence. The effects of blocking central nervous system H1 receptors are not as well understood.
Agents that are used to treat allergic reactions. Most of these drugs act by preventing the release of inflammatory mediators or inhibiting the actions of released mediators on their target cells. (From AMA Drug Evaluations Annual, 1994, p475)
Drugs that are used to treat asthma.
Metabolite PathwaysOxatomide H1-Antihistamine Action
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
22
Notizen zur Verbindung
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