Basic information
- CAS
16771-89-4- Standard SMILES
c1ccc(CCN2CCC3(CC2)OCCO3)cc1- InChIKey
MSJXHJSJKPGTSI-UHFFFAOYSA-N- Molecular formula
- C15H21NO2
- Average molar mass
- 247.33 g/mol
- Monoisotopic mass
- 247.15722891
Names & identifiers
- Preferred name
- AJ-190/13485012
- IUPAC
- 8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decane
- English name
- 8-Phenethyl-1,4-dioxa-8-aza-spiro[4.5]decane
- Molecular formula
- C15H21NO2
- Molecular weight
- 247.33
Names & synonyms
16771-89-4AJ-190/13485012DTXSID40358471RefChem:317854DTXCID603095268-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decane8-phenethyl-1,4-dioxa-8-azaspiro[4.5]decane8-PHENETHYL-1,4-DIOXA-8-AZA-SPIRO[4.5]DECANEOprea1_404037MLS001180962CHEMBL1864553HMS2796L09
Show more names
AKOS022181648SMR000476464DB-2536621,4-Dioxa-8-azaspiro[4.5]decane, 8-(2-phenylethyl)-Z354528640
Database identifiers
- CAS
16771-89-4- PubChem CID
- 899309
- DTXSID
DTXSID40358471- ChEMBL
CHEMBL1864553- Nikkaji
- J2.034.967K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 21.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 247
Experimental & physicochemical properties
Solubility29.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 357.5 · 357.5±42.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- pka
- 10.07 · 10.07±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
赛纳斯特化学（欢迎点击联系）021-60343070
Alchem Pharmtech,Inc.8485655694 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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