Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
22031-64-7 / (E)-3-phenylprop-2-enamide
Basic Information
CAS
22031-64-7
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
SMILES
C1=CC=C(C=C1)/C=C/C(=O)N
InChI
InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
InChIKey
APEJMQOBVMLION-VOTSOKGWSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.67
TPSA
43.09
LogP / Solubility
WLOGP
1.19
MLOGP
1.04
XLogP3
1.4
Consensus LogP
1.21
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-2.78
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
