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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
10075-38-4 / (Z)-1,3-dichlorobut-2-ene
2-Butene, 1,3-dichloro- | 1,3-DICHLORO-2-BUTENE | DTXSID7027338
Basic Information
CAS
10075-38-4
Multi CAS
Yes
Molecular Formula
C4H6Cl2
Molecular Weight
124.990000
Exact Mass
123.984656
SMILES
C/C(=C/CCl)/Cl
InChI
InChI=1S/C4H6Cl2/c1-4(6)2-3-5/h2H,3H2,1H3/b4-2-
InChIKey
WLIADPFXSACYLS-RQOWECAXSA-N
Synonyms
2-Butene, 1,3-dichloro-
1,3-DICHLORO-2-BUTENE
DTXSID7027338
1,3-Dichlorobutylene
JI8009BEDK
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
Molar refractivity
30.33
TPSA
0.0000
LogP / Solubility
WLOGP
2.37
MLOGP
2.07
XLogP3
2.1
Consensus LogP
2.18
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-1.8
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
