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CAS 1511-16-6 4-[4-(4-CHLOROPHENYL)-4-HYDROXY-1-PIPERIDINYL]-1-(4-FLUOROPHENYL)-1-BUTANONE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1511-16-6

4-[4-(4-CHLOROPHENYL)-4-HYDROXY-1-PIPERIDINYL]-1-(4-FLUOROPHENYL)-1-BUTANONE HYDROCHLORIDE

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4 package records2 with current stock2 grade groups
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Batchno.20250818 100mg In stock Inquiry
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  • Product code: starshine_CAS1511-16-6
  • Purity/Analytical Methods: >99.0%
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1511-16-6 / 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride

Standard CAS: 1511-16-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1511-16-6
Multi CAS
No
Molecular Formula
C21H24Cl2FNO2
Molecular Weight
412.300000
Exact Mass
411.116813
SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F.Cl
InChI
InChI=1S/C21H23ClFNO2.ClH/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;/h3-10,26H,1-2,11-15H2;1H
InChIKey
JMRYYMBDXNZQMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
108.24
TPSA
40.54

LogP / Solubility

WLOGP
4.85
MLOGP
4.29
XLogP3
4.85
Consensus LogP
4.66
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.79

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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