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 | Beijing | Inquiry |
211315-09-2 / 2-(4-phenylmethoxyphenyl)propanenitrile
Basic Information
CAS
211315-09-2
Multi CAS
No
Molecular Formula
C16H15NO
Molecular Weight
237.300000
Exact Mass
237.115364
SMILES
CC(C#N)C1=CC=C(C=C1)OCC2=CC=CC=C2
InChI
InChI=1S/C16H15NO/c1-13(11-17)15-7-9-16(10-8-15)18-12-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3
InChIKey
KQGDCSYLYCAHNL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
71.24
TPSA
33.02
LogP / Solubility
WLOGP
3.89
MLOGP
3.43
XLogP3
3.5
Consensus LogP
3.61
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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