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CAS 1891002-61-1 (2S,3S)-4-(anthracen-9-yl)-3-(tert-butyl)-2-isopropyl-2,3-dihydrobenzo[d][1,3]oxaphosphole molecular structure lightbox
CAS RN: 1891002-61-1

(2S,3S)-4-(anthracen-9-yl)-3-(tert-butyl)-2-isopropyl-2,3-dihydrobenzo[d][1,3]oxaphosphole

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251205 25mg In stock Shanghai Inquiry
Batchno.20250919 50mg In stock Shanghai Inquiry
  • Product code: SSC-088208
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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: ＞97%
  • 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 1891002-61-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1891002-61-1 / (2S,3S)-4-anthracen-9-yl-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphole

Standard CAS: 1891002-61-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1891002-61-1
Multi CAS
No
Molecular Formula
C28H29OP
Molecular Weight
412.500000
Exact Mass
412.195603
SMILES
CC(C)[C@H]1OC2=CC=CC(=C2[P@@]1C(C)(C)C)C3=C4C=CC=CC4=CC5=CC=CC=C53
InChI
InChI=1S/C28H29OP/c1-18(2)27-29-24-16-10-15-23(26(24)30(27)28(3,4)5)25-21-13-8-6-11-19(21)17-20-12-7-9-14-22(20)25/h6-18,27H,1-5H3/t27-,30-/m0/s1
InChIKey
AQQGXLPMISRSAO-FIBWVYCGSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
20
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
132.45
TPSA
9.23

LogP / Solubility

WLOGP
7.94
MLOGP
7.01
XLogP3
7.8
Consensus LogP
7.58
Log S (ESOL)
-7.76
Class (ESOL)
Insoluble
Log S (Ali)
-8.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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