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: 5g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
616-21-7 / 1,2-dichlorobutane
Basic Information
CAS
616-21-7
Multi CAS
No
Molecular Formula
C4H8CL2
Molecular Weight
127.010000
Exact Mass
126.000306
InChI
InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3
InChIKey
PQBOTZNYFQWRHU-UHFFFAOYSA-N
Physical Properties
Boiling Point
124.1 °C
Density
1.1116 @ 25 °C/4 °C
Physical Description
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
2
Molar refractivity
30.65
TPSA
0.0000
LogP / Solubility
WLOGP
2.24
MLOGP
1.96
XLogP3
2.4
Consensus LogP
2.2
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-1.9
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
2
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