CAS RN: 1426129-50-1
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Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-053397
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | >95% | 0 Out of Stock | Shanghai | Inquiry |
1426129-50-1 / tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
Basic Information
CAS
1426129-50-1
Multi CAS
No
Molecular Formula
C20H25NO3
Molecular Weight
327.400000
Exact Mass
327.183444
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)C2=CC=CC=C2)CO
InChI
InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)21-18(14-22)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18,22H,13-14H2,1-3H3,(H,21,23)/t18-/m1/s1
InChIKey
TYQICOFAZDVKMK-GOSISDBHSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
95.83
TPSA
58.56
LogP / Solubility
WLOGP
3.78
MLOGP
3.34
XLogP3
3.9
Consensus LogP
3.67
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
GHS Hazard Statements
H413 (50%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
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