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 |
871-29-4 / (E)-3-chloroprop-2-enenitrile
Basic Information
CAS
871-29-4
Multi CAS
Yes
Molecular Formula
C3H2CLN
Molecular Weight
87.510000
Exact Mass
86.987577
InChI
InChI=1S/C3H2ClN/c4-2-1-3-5/h1-2H/b2-1+
InChIKey
DKFAYHWIVQDPCC-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
H-bond acceptors
1
Molar refractivity
20.61
TPSA
23.79
LogP / Solubility
WLOGP
1.26
MLOGP
1.1
XLogP3
0.9
Consensus LogP
1.09
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
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)
-2.36
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
