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CAS 1542796-16-6 2-((2R,3R)-3-(tert-butyl)-4-methoxy-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)-6-methoxypyridine molecular structure lightbox
CAS RN: 1542796-16-6

2-((2R,3R)-3-(tert-butyl)-4-methoxy-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)-6-methoxypyridine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260518 100mg In stock Shanghai Inquiry
  • Product code: SSC-063663
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1542796-16-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1542796-16-6 / 2-[(2R,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine

Standard CAS: 1542796-16-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1542796-16-6
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-/m1/s1
InChIKey
YKAJTAYURKBDBW-UZUQRXQVSA-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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