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 | Shanghai | Inquiry |
32444-63-6 / 3-[4-(dimethylamino)phenyl]prop-2-enenitrile
Basic Information
CAS
32444-63-6
Multi CAS
Yes
Molecular Formula
C11H12N2
Molecular Weight
172.230000
Exact Mass
172.100048
InChI
InChI=1S/C11H12N2/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h3-8H,1-2H3
InChIKey
CSCOHKCYDZVRMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.42
TPSA
27.03
LogP / Solubility
WLOGP
2.29
MLOGP
2.01
XLogP3
2.6
Consensus LogP
2.3
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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