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: 25g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
118336-86-0 / 2-(4-chlorobutyl)-1,3-dioxolane
2-(4-Chlorobutyl)-1,3-dioxolane | DTXSID10409060 | RefChem:252113
Basic Information
CAS
118336-86-0
Multi CAS
Yes
Molecular Formula
C7H13ClO2
Molecular Weight
164.630000
Exact Mass
164.060407
SMILES
C1COC(O1)CCCCCl
InChI
InChI=1S/C7H13ClO2/c8-4-2-1-3-7-9-5-6-10-7/h7H,1-6H2
InChIKey
GFTDGDAKGDUYGO-UHFFFAOYSA-N
Synonyms
2-(4-Chlorobutyl)-1,3-dioxolane
DTXSID10409060
RefChem:252113
DTXCID30359912
MFCD00043136
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
40.26
TPSA
18.46
LogP / Solubility
WLOGP
1.77
MLOGP
1.55
XLogP3
1.5
Consensus LogP
1.61
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.47
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
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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