CAS RN: 2982-54-9
4-BENZYLOXY-3-AMINO-A-[-BENZYL-N-(1-METHYL-2P-METHOXY PHENYL ETHER) AMINO-METHYL BENZYL ALCOHOL
- Product code: SSC-133015
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 |
2982-54-9 / 2-(4-phenylmethoxyphenyl)ethanamine;hydrochloride
Basic Information
CAS
2982-54-9
Multi CAS
No
Molecular Formula
C15H18CLNO
Molecular Weight
263.760000
Exact Mass
263.107692
InChI
InChI=1S/C15H17NO.ClH/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14;/h1-9H,10-12,16H2;1H
InChIKey
GMEWDNMRTKWSEF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.22
TPSA
35.25
LogP / Solubility
WLOGP
3.19
MLOGP
2.81
XLogP3
3.19
Consensus LogP
3.06
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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