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CAS 18504-70-6 1-[CHLORO(PHENYL)ACETYL]PIPERIDINE molecular structure lightbox
CAS RN: 18504-70-6

1-[CHLORO(PHENYL)ACETYL]PIPERIDINE

  • Product code: SSC-085594
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 18504-70-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

18504-70-6 / 2-chloro-2-phenyl-1-piperidin-1-ylethanone

Standard CAS: 18504-70-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18504-70-6
Multi CAS
No
Molecular Formula
C13H16ClNO
Molecular Weight
237.720000
Exact Mass
237.092042
SMILES
C1CCN(CC1)C(=O)C(C2=CC=CC=C2)Cl
InChI
InChI=1S/C13H16ClNO/c14-12(11-7-3-1-4-8-11)13(16)15-9-5-2-6-10-15/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKey
ACZICANKVRIYSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
65.47
TPSA
20.31

LogP / Solubility

WLOGP
2.98
MLOGP
2.63
XLogP3
2.9
Consensus LogP
2.84
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly 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)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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