CAS RN: 2634687-60-6

Benzo[1,2-b:5,4-b’]difuran, 8-[(3S)-3-(1,1-dimethylethyl)-2,3-dihydro-1,3-benzoxaphosphol-4-yl]-

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Batchno.20260625 100mg In stock Shanghai Inquiry
Batchno.20250821 10mg In stock Shanghai Inquiry
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Batchno.20260116 250mg In stock Shanghai, Tianjin Inquiry
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  • Product code: starshine_CAS2634687-60-6
  • Purity/Analytical Methods: >99.0%
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2634687-60-6 / (3S)-3-tert-butyl-4-(2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-8-yl)-2H-1,3-benzoxaphosphole

Standard CAS: 2634687-60-6 Multi CAS: No

Basic Information

CAS
2634687-60-6
Multi CAS
No
Molecular Formula
C21H23O3P
Molecular Weight
354.400000
Exact Mass
354.138482
SMILES
CC(C)(C)[P@@]1COC2=CC=CC(=C21)C3=C4C(=CC5=C3OCC5)CCO4
InChI
InChI=1S/C21H23O3P/c1-21(2,3)25-12-24-16-6-4-5-15(20(16)25)17-18-13(7-9-22-18)11-14-8-10-23-19(14)17/h4-6,11H,7-10,12H2,1-3H3/t25-/m1/s1
InChIKey
HVBRAPIYTGCMEN-RUZDIDTESA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
102.08
TPSA
27.69

LogP / Solubility

WLOGP
4.48
MLOGP
3.96
XLogP3
4
Consensus LogP
4.15
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
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
Yes
Log Kp (skin permeation)
-1.7

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
4

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