Basic information
- CAS
90845-56-0- Standard SMILES
CC(C(O)c1ccccc1)N(C)CC=C1c2ccccc2CCc2ccccc21- InChIKey
BHVGOYREXHCFOE-UHFFFAOYSA-N- Molecular formula
- C27H29NO
- Average molar mass
- 383.5 g/mol
- Monoisotopic mass
- 383.22491455
Names & identifiers
- Preferred name
- 2-[Methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]amino]-1-phenylpropan-1-ol
- IUPAC
- 2-[methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]amino]-1-phenylpropan-1-ol
- English name
- Trecadrine
- Molecular formula
- C27H29NO
- Molecular weight
- 383.53
Names & synonyms
2-[methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]amino]-1-phenylpropan-1-olSCHEMBL10553786DTXSID50869068HY-U00303AKOS040758446CS-7288NS00120396L0016252-{[2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)ethyl](methyl)amino}-1-phenylpropan-1-olTrecadrineTrecadrinaTrecadrinum
Show more names
Unii-34H206R8A5Trecadrinum [latin]Trecadrina [spanish]2-((2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)ethyl)(methyl)amino)-1-phenylpropan-1-ol2-[2-(5,6-dihydrodibenzo[1,2-a:1',2'-e][7]annulen-11-ylidene)ethyl-methylamino]-1-phenylpropan-1-olBenzenemethanol, α-[1-[[2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)ethyl]methylamino]ethyl]-(1R,2S)-alpha-(1-((2-(10,11-Dihydro-5H-dibenzo(A,D)cyclohepten-5-ylidene)ethyl)methylamino)ethyl)benzyl alcohol
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 511
Physicochemical properties
- Boiling point
- 552.986 · 552.986±38.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.15 · 1.150±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.864 · 13.864±0.20(predicted)
- FDA UNII
- 34 H206R8A5 · 34H206R8A5
Chemistry & industry
Applications
UsesTrecadrine is a β3-adrenergic agonist.
Suppliers2 total
MedChemexpress LLC021-58955995 · [email protected]
BOC Sciences[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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