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: 0.1g, 0.25g, 1g
- Available purity: >95%
- 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.
20574-98-5 / 1-but-3-enyl-4-methoxybenzene
Basic Information
CAS
20574-98-5
Multi CAS
No
Molecular Formula
C11H14O
Molecular Weight
162.230000
Exact Mass
162.104465
SMILES
COC1=CC=C(C=C1)CCC=C
InChI
InChI=1S/C11H14O/c1-3-4-5-10-6-8-11(12-2)9-7-10/h3,6-9H,1,4-5H2,2H3
InChIKey
CLTMQCGFHLPTBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
51.51
TPSA
9.23
LogP / Solubility
WLOGP
2.81
MLOGP
2.47
XLogP3
3.7
Consensus LogP
2.99
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly 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)
-1.71
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
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