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CAS 913831-29-5 Hoveyda-Snapper Desymmetrization Catalyst molecular structure lightbox
CAS RN: 913831-29-5

Hoveyda-Snapper Desymmetrization Catalyst

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251212 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS913831-29-5
  • Purity/Analytical Methods: >99.0%
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913831-29-5 / (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide

Standard CAS: 913831-29-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
913831-29-5
Multi CAS
Yes
Molecular Formula
C17H32N4O
Molecular Weight
308.500000
Exact Mass
308.257612
InChI
InChI=1S/C17H32N4O/c1-12(16(2,3)4)20-15(22)14(17(5,6)7)19-11-13-18-9-10-21(13)8/h9-10,12,14,19H,11H2,1-8H3,(H,20,22)/t12-,14-/m1/s1
InChIKey
QOCLPFRRAGRCEM-TZMCWYRMSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.76
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
90.35
TPSA
58.95

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.7
Consensus LogP
2.46
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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