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CAS 447440-43-9 (s,s)-2-ALLYL-2-CHLORO-3,4-DIMETHYL-5-PHENYL-[1,3,2]-OXAZASILOLIDINE molecular structure lightbox
CAS RN: 447440-43-9

(s,s)-2-ALLYL-2-CHLORO-3,4-DIMETHYL-5-PHENYL-[1,3,2]-OXAZASILOLIDINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260527 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS447440-43-9
  • Purity/Analytical Methods: >99.0%
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447440-43-9 / (4S,5S)-2-chloro-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazasilolidine

Standard CAS: 447440-43-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
447440-43-9
Multi CAS
Yes
Molecular Formula
C13H18CLNOSI
Molecular Weight
267.820000
Exact Mass
267.084618
InChI
InChI=1S/C13H18ClNOSi/c1-4-10-17(14)15(3)11(2)13(16-17)12-8-6-5-7-9-12/h4-9,11,13H,1,10H2,2-3H3/t11-,13+,17?/m0/s1
InChIKey
XHCRAANIMMYPDV-APBZJUGRSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
74.1
TPSA
12.47

LogP / Solubility

WLOGP
3.44
MLOGP
3.04
XLogP3
3.44
Consensus LogP
3.31
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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