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CAS 1956318-12-9 5-chloro-3H-spiro[isobenzofuran-1,4′-piperidin]-3-one hydrochloride molecular structure lightbox
CAS RN: 1956318-12-9

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 500mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: LINH927360
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1956318-12-9 / 6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride

Standard CAS: 1956318-12-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956318-12-9
Multi CAS
No
Molecular Formula
C12H13Cl2NO2
Molecular Weight
274.140000
Exact Mass
273.032334
SMILES
C1CNCCC12C3=C(C=C(C=C3)Cl)C(=O)O2.Cl
InChI
InChI=1S/C12H12ClNO2.ClH/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;1H
InChIKey
LPHJMKJMWOHSFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.9
TPSA
38.33

LogP / Solubility

WLOGP
2.51
MLOGP
2.22
XLogP3
2.51
Consensus LogP
2.41
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

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

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