Basic information
- CAS
28598-08-5- Standard SMILES
COc1cc(/C=C/C(=O)N2CCCCCC2)cc(OC)c1OC- InChIKey
MGJKBGAWBBVLST-CMDGGOBGSA-N- Molecular formula
- C18H25NO4
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.17835828
Names & identifiers
- Preferred name
- (E)-1-(azepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
- IUPAC
- (E)-1-(azepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
- English name
- Cinoctramide
- Molecular formula
- C19H27NO4
- Molecular weight
- 333.42
Names & synonyms
(E)-1-(azepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one433239-70-41-(azepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-oneHMS3264B07Pharmakon1600-01506186NSC760405STK083300AKOS000650853CCG-214043ST50272781F79926AB01245172_02
Show more names
Cinoctramide1-(Azocan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-oneOctahydro-1-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]azocine2-Propen-1-one, 1-(hexahydro-1(2H)-azocinyl)-3-(3,4,5-trimethoxyphenyl)-
(2E)-1-(azepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one(2E)-1-azaperhydroepinyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Database identifiers
- CAS
28598-08-5- PubChem CID
- 798796
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 48 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 376
Physicochemical properties
- Boiling point
- 517.6 · 517.6±50.0 °C(Predicted)
- Density
- 1.092 · 1.092±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 125 mg/mL · DMSO : 125 mg/mL (374.90 mM)
- form
- Solid
- pka
- -0.78 · -0.78±0.20(Predicted)
- color
- Light yellow to yellow
- FDA UNII
- 69 J8AO72Q3 · 69J8AO72Q3
Chemistry & industry
Applications
UsesCinoctramide is an intermediate of pharmaceutical synthesis. Cinoctramide can be used for the research of autoimmune diseases[1].
Suppliers13 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
上海馨远医药科技有限公司021-24206007 13764915196 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
Musechem+1-800-259-7612 · [email protected]
上海肯恩化学科技有限公司13701870891; 02152215958 · [email protected]
苏州启航生物科技有限公司18662190603 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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