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CAS 139892-53-8 (R)-2-(Chloromethyl)-1,4-dioxaspiro[4.5]decane molecular structure lightbox
CAS RN: 139892-53-8

(R)-2-(Chloromethyl)-1,4-dioxaspiro[4.5]decane

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250107 250mg / 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS139892-53-8
  • Purity/Analytical Methods: >99.0%
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139892-53-8 / (3R)-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane

Standard CAS: 139892-53-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139892-53-8
Multi CAS
No
Molecular Formula
C9H15ClO2
Molecular Weight
190.670000
Exact Mass
190.076057
SMILES
C1CCC2(CC1)OC[C@@H](O2)CCl
InChI
InChI=1S/C9H15ClO2/c10-6-8-7-11-9(12-8)4-2-1-3-5-9/h8H,1-7H2/t8-/m0/s1
InChIKey
XGQRXAWHKWEULC-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.36
TPSA
18.46

LogP / Solubility

WLOGP
2.3
MLOGP
2.02
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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