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ent-Paroxol

CAT: 0572-TRC-P205805-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-P205805-1GSize:1 g
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CAS Number
389573-45-9
Synonyms
3-Piperidinemethanol, 4-(4-fluorophenyl)-1-methyl-, (3R,4S)-; (3R,4S)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol; ((3R,4S)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl)methanol; (+)-Paroxol; (+)-trans-Paroxol; (+)-trans-4-(4'-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine; (3R,4S)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine; [(3R,4S)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methanol; ent-Paroxol
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CN1CC[C@@H]([C@@H](CO)C1)c2ccc(F)cc2
Molecular Formula
C13 H18 F N O
Molecular Weight
223.29
InChI
InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m1/s1
Additionnal Information
IUPAC name: [(3R,4S)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

[(3R,4S)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methanol
CAS Number389573-45-9
PubChem CID9800834
IUPAC Name[(3R,4S)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
Molecular FormulaC13H18FNO
Molecular Weight223.29
XLogP1.8
Topological Polar Surface Area23.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity216
SMILES
CN1CC[C@@H]([C@H](C1)CO)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m1/s1
InChIKey
CXRHUYYZISIIMT-DGCLKSJQSA-N
Chemical Structure
2D Structure
2D structure of [(3R,4S)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methanol
CAS: 389573-45-9
CID: 9800834
Formula: C13H18FNO
MW: 223.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight223.29
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass223.137242360
Monoisotopic Mass223.137242360
Topological Polar Surface Area23.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity216
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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