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 | Beijing | Inquiry |
913814-30-9 / 1-benzhydryl-3-phenylazetidine
Basic Information
CAS
913814-30-9
Multi CAS
Yes
Molecular Formula
C22H21N
Molecular Weight
299.400000
Exact Mass
299.167400
InChI
InChI=1S/C22H21N/c1-4-10-18(11-5-1)21-16-23(17-21)22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2
InChIKey
PAXDHGAELYIMBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
95.48
TPSA
3.24
LogP / Solubility
WLOGP
4.88
MLOGP
4.3
XLogP3
5
Consensus LogP
4.73
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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