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: >97%
- Inventory rows with stock: 2
- 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.
37428-58-3 / (E)-3-iodobut-2-en-1-ol
Basic Information
CAS
37428-58-3
Multi CAS
Yes
Molecular Formula
C4H7IO
Molecular Weight
198.000000
Exact Mass
197.954160
InChI
InChI=1S/C4H7IO/c1-4(5)2-3-6/h2,6H,3H2,1H3/b4-2+
InChIKey
FGVPOVUNPAAFPT-DUXPYHPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.86
TPSA
20.23
LogP / Solubility
WLOGP
1.32
MLOGP
1.16
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
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)
-2.99
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
.gif)
