1-(4-(3-Hydroxyphenyl)-1-methyl-4-piperidinyl)ethanone
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Basic information
- CAS
64058-44-2- Standard SMILES
CC(=O)C1(c2cccc(O)c2)CCN(C)CC1- InChIKey
RNAGZQQIHXIDQH-UHFFFAOYSA-N- Molecular formula
- C14H19NO2
- Average molar mass
- 233.31 g/mol
- Monoisotopic mass
- 233.14157885
Names & identifiers
- Preferred name
- 1-(4-(3-Hydroxyphenyl)-1-methyl-4-piperidinyl)ethanone
- IUPAC
- 1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]ethanone
- English name
- [4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl](methyl) ketone
- Molecular formula
- C14H19NO2
- Molecular weight
- 233.31
Names & synonyms
64058-44-2KETONE, 4-(m-HYDROXYPHENYL)-1-METHYLISONIPECOTINOYL METHYLDTXSID80214224RefChem:1054251DTXCID801367151-(4-(3-Hydroxyphenyl)-1-methyl-4-piperidinyl)ethanoneMETHYLKETOBEMIDONE1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]ethanone2K855U2UGA[4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl](methyl) ketoneBRN 02001921-(4-(3-Hydroxyphenyl)-1-methylpiperidin-4-yl)ethanone
Show more names
Benproperine Impurity 15Ethanone, 1-[4-(3-hydroxyphenyl)-1-methyl-4-piperidinyl]-
Methyl (4-(m-hydroxyphenyl)-1-methyl)-4-piperidyl ketoneKetobemidone impurity B CRSUNII-2K855U2UGA4-21-00-06104 (Beilstein Handbook Reference)KETOBEMIDONE IMPURITY BSCHEMBL157337691-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]ethan-1-oneMFCD01716460
Database identifiers
- CAS
64058-44-2- PubChem CID
- 47168
- DTXSID
DTXSID80214224- UNII
- 2K855U2UGA
- Nikkaji
- J62.511F
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Melting point
- 158 · 158-159 °C
- Boiling point
- 375.55 °C · 375.55°C (rough estimate)
- Density
- 1.0469 · 1.0469 (rough estimate)
- refractive index
- 1.511 · 1.5110 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- 5 mg/ml; · DMF: 5 mg/ml; DMF:PBS (pH 7.2) (1:5): 0.16 mg/ml; DMSO: 1 mg/ml; Ethanol: 1 mg/ml
- pka
- 9.96 · 9.96±0.10(Predicted)
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C14H19NO2/c1-11(16)14(6-8-15(2)9-7-14)12-4-3-5-13(17)10-12/h3-5,10,17H,6-9H2,1-2H3
- InChIKey
- RNAGZQQIHXIDQH-UHFFFAOYSA-N
- SMILES
- N1(CCC(CC1)(c2cc(ccc2)O)C(=O)C)C
- FDA UNII
- 2 K855U2UGA · 2K855U2UGA
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesKetobemidone impurity B EP Reference standard, intended for use in laboratory tests only as specifically prescribed in the European Pharmacopoeia.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
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Compound notes
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