![CAS 1777796-37-8 2-((2S,3S)-3-(tert-butyl)-4-methoxy-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)-6-methoxypyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1777796-37-8.gif)
CAS RN: 1777796-37-8
2-((2S,3S)-3-(tert-butyl)-4-methoxy-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)-6-methoxypyridine
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: SSC-077705
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1777796-37-8 / 2-[(2S,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
Basic Information
CAS
1777796-37-8
Multi CAS
No
Molecular Formula
C18H22NO3P
Molecular Weight
331.300000
Exact Mass
331.133731
SMILES
CC(C)(C)[P@@]1[C@H](OC2=C1C(=CC=C2)OC)C3=NC(=CC=C3)OC
InChI
InChI=1S/C18H22NO3P/c1-18(2,3)23-16-13(20-4)9-7-10-14(16)22-17(23)12-8-6-11-15(19-12)21-5/h6-11,17H,1-5H3/t17-,23-/m0/s1
InChIKey
YKAJTAYURKBDBW-SBUREZEXSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
93.46
TPSA
40.58
LogP / Solubility
WLOGP
4.1
MLOGP
3.62
XLogP3
3.1
Consensus LogP
3.61
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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