Basic information
- Standard SMILES
CC(C)NCC(O)COc1ccccc1-n1cccc1- InChIKey
XVTVPGKWYHWYAD-UHFFFAOYSA-N- Molecular formula
- C16H22N2O2
- Average molar mass
- 274.36 g/mol
- Monoisotopic mass
- 274.16812794
Overview
1-(propan-2-ylamino)-3-[2-(1-pyrrolyl)phenoxy]-2-propanol is a member of pyrroles.
Names & identifiers
- Preferred name
- Isamoltan
- IUPAC
- 1-(propan-2-ylamino)-3-(2-pyrrol-1-ylphenoxy)propan-2-ol
- English name
- ISAMOLTANE HEMIFUMARATE
- Molecular formula
- C16H22N2O2
- Molecular weight
- 274.36
Names & synonyms
Isamoltan116861-00-8DTXSID50456712TP37O5J17DTXCID30256712-Propanol, 1-((1-methylethyl)amino)-3-(2-(1H-pyrrol-1-yl)phenoxy)-RefChem:14888555050-95-8Isamoltan [INN]1-(propan-2-ylamino)-3-(2-pyrrol-1-ylphenoxy)propan-2-ol(+/-)-IsamoltaneISAMOLTANE HEMIFUMARATE
Show more names
CG-361A1-[(1-Methylethyl)amino]-3-[2-(1H-pyrrol-1-yl)phenoxy]-2-propanol1-(2-(1H-Pyrrol-1-yl)phenoxy)-3-(isopropylamino)propan-2-ol hemifumarate1-((1-Methylethyl)amino)-3-(2-((1H)-pyrrol-1-yl))propan-2-olhemifumarate1-[(1-METHYLETHYL)AMINO]-3-[2-(1H-PYRROL-1-YL)PHENOXY]PROPAN-2-OL HEMIFUMARATE1-[(1-Methylethyl)amino]-3-[2-(1H-pyrrol-1-yl)phenoxy]propan-2-ol fumarate (2:1) salt
NCGC00024923-02IsamoltanumIsamoltanum [Latin]UNII-2TP37O5J17()-IsamoltaneBiomol-NT_000121ISAMOLTAN [WHO-DD]CHEMBL27077
Database identifiers
- CAS
116861-00-8、55050-95-8- PubChem CID
- 127404
- DTXSID
DTXSID5045671- ChEMBL
CHEMBL27077- ChEBI
CHEBI:91607- UNII
- 2TP37O5J17
- Nikkaji
- J325.867J
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 46.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 267
Physicochemical properties
- Boiling point
- 443.4 · 443.4±40.0 °C(Predicted)
- Density
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- storage temp.
- 4 °C · Desiccate at +4°C
- pka
- 13.76 · 13.76±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 TP37O5J17 · 2TP37O5J17
Chemistry & industry
Applications
UsesIsamoltane hemifumarate is a selective SR-1B antagonist.
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: 1-(propan-2-ylamino)-3-[2-(1-pyrrolyl)phenoxy]-2-propanol is a member of pyrroles.
Related reactions
2 records
Linked notes
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