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 |
20781-22-0 / (2,6-dimethoxyphenyl)methanamine
Basic Information
CAS
20781-22-0
Multi CAS
No
Molecular Formula
C9H13NO2
Molecular Weight
167.200000
Exact Mass
167.094629
SMILES
COC1=C(C(=CC=C1)OC)CN
InChI
InChI=1S/C9H13NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,6,10H2,1-2H3
InChIKey
XEKGMBAKVJAVAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.44
TPSA
44.48
LogP / Solubility
WLOGP
1.16
MLOGP
1.02
XLogP3
1.4
Consensus LogP
1.19
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
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)
-2.91
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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ISOBAVACHALCONE
- CAS RN: 20784-50-3
- Product Code: starshine_CAS20784-50-3
- Purity/Analytical method: >99.0%
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