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CAS 136174-52-2 (3R,4E)-Methyl 3-(dimethylphenylsilyl)-4-hexenoate molecular structure lightbox
CAS RN: 136174-52-2

(3R,4E)-Methyl 3-(dimethylphenylsilyl)-4-hexenoate

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Batchno.20250801 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS136174-52-2
  • Purity/Analytical Methods: >99.0%
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136174-52-2 / methyl (E,3R)-3-[dimethyl(phenyl)silyl]hex-4-enoate

Standard CAS: 136174-52-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
136174-52-2
Multi CAS
No
Molecular Formula
C15H22O2Si
Molecular Weight
262.420000
Exact Mass
262.138906
SMILES
C/C=C/[C@@H](CC(=O)OC)[Si](C)(C)C1=CC=CC=C1
InChI
InChI=1S/C15H22O2Si/c1-5-9-14(12-15(16)17-2)18(3,4)13-10-7-6-8-11-13/h5-11,14H,12H2,1-4H3/b9-5+/t14-/m0/s1
InChIKey
LCBVSVWXXPCVKB-KVEVGEHQSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
78.76
TPSA
26.3

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
3.11
Consensus LogP
2.99
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.55
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

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
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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