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CAS 109887-53-8 4-(4-Fluorophenyl)-3-hydroxymethyl-1-methyl-piperidine molecular structure lightbox
CAS RN: 109887-53-8

4-(4-Fluorophenyl)-3-hydroxymethyl-1-methyl-piperidine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260618 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS109887-53-8
  • Purity/Analytical Methods: >99.0%
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109887-53-8 / [4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol

(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol | (-)-trans-4-(4'-fluorophenyl)-3-hydroxymethyl-N-methylpiperidine | RefChem:390993

Standard CAS: 109887-53-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109887-53-8
Multi CAS
Yes
Molecular Formula
C13H18FNO
Molecular Weight
223.290000
Exact Mass
223.137242
SMILES
CN1CCC(C(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-/m0/s1
InChIKey
CXRHUYYZISIIMT-AAEUAGOBSA-N
Synonyms
(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol (-)-trans-4-(4'-fluorophenyl)-3-hydroxymethyl-N-methylpiperidine RefChem:390993 406-030-4 (3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.83
TPSA
23.47

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.8
Consensus LogP
1.76
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501

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