CAS RN: 62334-09-2
3 4-METHYLENEDIOXYPHENETHYL ISOCYANATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250220 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS62334-09-2
- Purity/Analytical Methods: >99.0%
62334-09-2 / 5-(2-isocyanatoethyl)-1,3-benzodioxole
Basic Information
CAS
62334-09-2
Multi CAS
No
Molecular Formula
C10H9NO3
Molecular Weight
191.180000
Exact Mass
191.058243
InChI
InChI=1S/C10H9NO3/c12-6-11-4-3-8-1-2-9-10(5-8)14-7-13-9/h1-2,5H,3-4,7H2
InChIKey
PMNWWZBYKGUQPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
49.26
TPSA
47.89
LogP / Solubility
WLOGP
1.29
MLOGP
1.14
XLogP3
2.9
Consensus LogP
1.78
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.97
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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