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CAS 180160-47-8 5-chloro-3H-spiro[isobenzofuran-1,4′-piperidin]-3-one molecular structure lightbox
CAS RN: 180160-47-8

5-chloro-3H-spiro[isobenzofuran-1,4′-piperidin]-3-one

  • Product code: SSC-080532
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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: 1g
  • 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 180160-47-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

180160-47-8 / 6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one

Standard CAS: 180160-47-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180160-47-8
Multi CAS
No
Molecular Formula
C12H12ClNO2
Molecular Weight
237.680000
Exact Mass
237.055656
SMILES
C1CNCCC12C3=C(C=C(C=C3)Cl)C(=O)O2
InChI
InChI=1S/C12H12ClNO2/c13-8-1-2-10-9(7-8)11(15)16-12(10)3-5-14-6-4-12/h1-2,7,14H,3-6H2
InChIKey
SIUBZWCKBKOZMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.65
TPSA
38.33

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.2
Consensus LogP
2.04
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.94
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)
-2.69

Drug-likeness / Medicinal Chemistry

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

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