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CAS 913829-90-0 Oxazole,2-[(1S)-7′-[bis(3,5-dimethylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobi[1H-inden]-7-yl]-4,5-dihydro-4-(phenylmethyl)-,(4S)- molecular structure lightbox
CAS RN: 913829-90-0

Oxazole,2-[(1S)-7′-[bis(3,5-dimethylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobi[1H-inden]-7-yl]-4,5-dihydro-4-(phenylmethyl)-,(4S)-

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250106 100mg In stock Shanghai Inquiry
Batchno.20250603 250mg In stock Shanghai Inquiry
Batchno.20260123 50mg In stock Shanghai Inquiry
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Batchno.20250602 10mg In stock Shanghai Inquiry
Batchno.20250620 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS913829-90-0
  • Purity/Analytical Methods: >99.0%
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913829-90-0 / [(3S)-4-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane

Standard CAS: 913829-90-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
913829-90-0
Multi CAS
Yes
Molecular Formula
C43H42NOP
Molecular Weight
619.800000
Exact Mass
619.300402
InChI
InChI=1S/C43H42NOP/c1-28-20-29(2)23-36(22-28)46(37-24-30(3)21-31(4)25-37)39-15-9-13-34-17-19-43(41(34)39)18-16-33-12-8-14-38(40(33)43)42-44-35(27-45-42)26-32-10-6-5-7-11-32/h5-15,20-25,35H,16-19,26-27H2,1-4H3/t35-,43-/m0/s1
InChIKey
HIVLVUWPNHHMAS-NKTCMXKJSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
30
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
194.38
TPSA
21.59

LogP / Solubility

WLOGP
8.25
MLOGP
7.31
XLogP3
10.5
Consensus LogP
8.69
Log S (ESOL)
-8.96
Class (ESOL)
Insoluble
Log S (Ali)
-10.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.65

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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