CAS RN: 122078-08-4
Benzenemethanamine, 3,4,5-trimethoxy-a-methyl-,(S)-
- Product code: SSC-025007
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 | Hong Kong | Inquiry |
122078-08-4 / (1S)-1-(3,4,5-trimethoxyphenyl)ethanamine
Basic Information
CAS
122078-08-4
Multi CAS
No
Molecular Formula
C11H17NO3
Molecular Weight
211.260000
Exact Mass
211.120843
SMILES
C[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)N
InChI
InChI=1S/C11H17NO3/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-7H,12H2,1-4H3/t7-/m0/s1
InChIKey
WYQUYSRUIVFEII-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.7
TPSA
53.71
LogP / Solubility
WLOGP
1.73
MLOGP
1.53
XLogP3
0.7
Consensus LogP
1.32
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-2.78
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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