![CAS 1098589-87-7 (2S)-2-(Chloromethyl)-1,4-dioxaspiro[4.5]decane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1098589-87-7.gif)
CAS RN: 1098589-87-7
(2S)-2-(Chloromethyl)-1,4-dioxaspiro[4.5]decane
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250402 | 250mg / 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1098589-87-7
- Purity/Analytical Methods: >99.0%
1098589-87-7 / (3S)-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane
2-(Chloromethyl)-1,4-dioxaspiro[4.5]decane | 3-(chloromethyl)-1,4-dioxaspiro[4.5]decane | 2,2-Pentamethylene-4-chloromethyl-1,3-dioxolane
Basic Information
CAS
1098589-87-7
Multi CAS
Yes
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-/m1/s1
InChIKey
XGQRXAWHKWEULC-MRVPVSSYSA-N
Synonyms
2-(Chloromethyl)-1,4-dioxaspiro[4.5]decane
3-(chloromethyl)-1,4-dioxaspiro[4.5]decane
2,2-Pentamethylene-4-chloromethyl-1,3-dioxolane
1, 2-(chloromethyl)-
2-(Chloromethyl)-1,4-dioxaspiro(4.5)decane
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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