CAS RN: 686776-27-2
Benzenepropanol, β-aMino-3-hydroxy-4-Methoxy-5-Methyl-, (βS)-
- Product code: SSC-178376
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 | Shanghai | Inquiry |
686776-27-2 / 5-[(2S)-2-amino-3-hydroxypropyl]-2-methoxy-3-methylphenol
Basic Information
CAS
686776-27-2
Multi CAS
Yes
Molecular Formula
C11H17NO3
Molecular Weight
211.260000
Exact Mass
211.120843
InChI
InChI=1S/C11H17NO3/c1-7-3-8(4-9(12)6-13)5-10(14)11(7)15-2/h3,5,9,13-14H,4,6,12H2,1-2H3/t9-/m0/s1
InChIKey
SOPZJDZNQIPRLH-VIFPVBQESA-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
3
Molar refractivity
58.16
TPSA
75.71
LogP / Solubility
WLOGP
0.57
MLOGP
0.5
XLogP3
0.6
Consensus LogP
0.56
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
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)
-3.6
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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