CAS RN: 268729-87-9
Benzenepropanenitrile, 4-(1-methylethyl)- (9CI)
- Product code: SSC-125233
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
268729-87-9 / 3-(4-propan-2-ylphenyl)propanenitrile
Basic Information
CAS
268729-87-9
Multi CAS
No
Molecular Formula
C12H15N
Molecular Weight
173.250000
Exact Mass
173.120449
SMILES
CC(C)C1=CC=C(C=C1)CCC#N
InChI
InChI=1S/C12H15N/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-8,10H,3-4H2,1-2H3
InChIKey
YTADITCCZIZRIX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
54.47
TPSA
23.79
LogP / Solubility
WLOGP
3.27
MLOGP
2.87
XLogP3
3
Consensus LogP
3.05
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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FMOC-D-1,2,3,4-TETRAHYDRONORHARMAN-3-CARBOXYLIC ACID
- CAS RN: 268731-07-3
- Product Code: SSC-125237
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