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CAS 180160-40-1 6-chloro-3H-spiro[isobenzofuran-1,4′-piperidin]-3-one molecular structure lightbox
CAS RN: 180160-40-1

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

  • Product code: SSC-080531
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 180160-40-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry
1g ≥95% 1 In Stock Shanghai Inquiry

180160-40-1 / 5-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one

Standard CAS: 180160-40-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180160-40-1
Multi CAS
No
Molecular Formula
C12H12ClNO2
Molecular Weight
237.680000
Exact Mass
237.055656
SMILES
C1CNCCC12C3=C(C=CC(=C3)Cl)C(=O)O2
InChI
InChI=1S/C12H12ClNO2/c13-8-1-2-9-10(7-8)12(16-11(9)15)3-5-14-6-4-12/h1-2,7,14H,3-6H2
InChIKey
PPOXXTNBVWWOID-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
1.9
Consensus LogP
1.94
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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