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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1272756-59-8 / 5-formyl-2-piperidin-1-ylbenzonitrile
Basic Information
CAS
1272756-59-8
Multi CAS
No
Molecular Formula
C13H14N2O
Molecular Weight
214.260000
Exact Mass
214.110613
SMILES
C1CCN(CC1)C2=C(C=C(C=C2)C=O)C#N
InChI
InChI=1S/C13H14N2O/c14-9-12-8-11(10-16)4-5-13(12)15-6-2-1-3-7-15/h4-5,8,10H,1-3,6-7H2
InChIKey
HJWIHIPVFJVJBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.61
TPSA
44.1
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.1
Consensus LogP
2.18
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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)
-2.35
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
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