CAS RN: 2094-99-7
3-Isopropenyl-α,α-dimethylbenzyl Isocyanate
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: SSC-099202
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2094-99-7 / 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene
Basic Information
CAS
2094-99-7
Multi CAS
No
Molecular Formula
C13H15NO
Molecular Weight
201.260000
Exact Mass
201.115364
SMILES
CC(=C)C1=CC(=CC=C1)C(C)(C)N=C=O
InChI
InChI=1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3
InChIKey
ZVEMLYIXBCTVOF-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
62.3
TPSA
29.43
LogP / Solubility
WLOGP
3.29
MLOGP
2.9
XLogP3
4.6
Consensus LogP
3.6
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
