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 | Hong Kong | Inquiry |
20912-56-5 / 1,1-diphenylethanamine
Basic Information
CAS
20912-56-5
Multi CAS
No
Molecular Formula
C14H15N
Molecular Weight
197.270000
Exact Mass
197.120449
SMILES
CC(C1=CC=CC=C1)(C2=CC=CC=C2)N
InChI
InChI=1S/C14H15N/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,15H2,1H3
InChIKey
XADXWWLTECVAAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.53
TPSA
26.02
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
2.7
Consensus LogP
2.72
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
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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