HuagongsheHuagongshe Chemistry Print Report · For research reference only
Oxatomide
Tinse · Truxa · tinset · r35443 · Dasten · Cobiona · Celtect · kw-4354
Identifiers & Physical Properties
| CAS No. | 60607-34-3 |
|---|---|
| Molecular formula | C27H30N4O |
| Average molar mass | 426.6 g/mol |
| Monoisotopic mass | 426.24196158 g/mol |
| SMILES | O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 |
| InChIKey | BAINIUMDFURPJM-UHFFFAOYSA-N |
| PubChem CID | 4615 |
| ChEMBL | CHEMBL13828 |
| ChEBI | CHEBI:31943 |
| EC No. | 262-320-9 |
| DTXSID | DTXSID4045181 |
Chemical & Physical Properties
| XLogP | 4.1 |
|---|---|
| Topological polar surface area | 38.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 7 |
| Heavy atoms | 32 |
| Formal charge | 0 |
| Complexity | 574 |
| Drugs | Pharmaceuticals -> Listed in ZINC15 |
| LogP (partition coefficient) | 2.73 |
| Melting point | 153.60C |
| Boiling point | 541.98°C (rough estimate) |
| Density | 1.1239 (rough estimate) |
| Refractive index | 1.6000 (estimate) |
| Storage conditions | Refrigerator |
| Solubility | DMSO: soluble |
| Physical state | White solid. |
| pKa (acidity coefficient) | 12.20±0.30(Predicted) |
| Color | 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 DataBase Reference | 60607-34-3(CAS DataBase Reference) |
| FDA UNII | J31IL9Z2EE |
| ATC code | R06AE06 |
| UNSPSC Code | 51111800 |
| NACRES | NA.77 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P280-P305+P351+P338 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xn,Xi |
| Risk statements (R) | 22-36/37/38 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| RTECS number | DE2276000 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 Oral |
| Toxicity | LD50 in guinea pigs, mice, rats (mg/kg): 320, >2560, >2560 orally23, 27, 30 i.v. (Richards) |
Safety & Regulations
| GHS classification | WarningH302 (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. |
|---|---|
| Other safety information | IMAP assessments - 2H-Benzimidazol-2-one, 1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)OxatomideDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| RTECS number | DE2276000 |
| Toxicity | LD50 in guinea pigs, mice, rats (mg/kg): 320, >2560, >2560 orally23, 27, 30 i.v. (Richards) |
| Risk statements (R) | 22-36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn,Xi |
| Safety statements (S) | 26-36 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302 |
| Hazard class | Acute Tox. 4 Oral |
| GHS precautionary statements | P280-P305+P351+P338 |
Applications & Uses
Uses
Orally active anti-allergic agent; related structurally to cinnarizine and having a novel biphasic mode of action.
Uses
Inhibits the release and actions of leukotrienes