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CAS 110469-24-4 4-(trimethylsilyl)but-3-ynoic acid molecular structure lightbox
CAS RN: 110469-24-4

4-(trimethylsilyl)but-3-ynoic acid

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250129 100mg In stock Shanghai Inquiry
Batchno.20250409 1g In stock Shanghai Inquiry
Batchno.20250121 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS110469-24-4
  • Purity/Analytical Methods: >99.0%
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110469-24-4 / 4-trimethylsilylbut-3-ynoic acid

4-(trimethylsilyl)but-3-ynoic acid | RefChem:517214 | 885-539-7

Standard CAS: 110469-24-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110469-24-4
Multi CAS
No
Molecular Formula
C7H12O2Si
Molecular Weight
156.250000
Exact Mass
156.060656
SMILES
C[Si](C)(C)C#CCC(=O)O
InChI
InChI=1S/C7H12O2Si/c1-10(2,3)6-4-5-7(8)9/h5H2,1-3H3,(H,8,9)
InChIKey
HUTYLAQQTJJJTA-UHFFFAOYSA-N
Synonyms
4-(trimethylsilyl)but-3-ynoic acid RefChem:517214 885-539-7 4-trimethylsilylbut-3-ynoic acid MFCD20641728

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.37
TPSA
37.3

LogP / Solubility

WLOGP
1.34
MLOGP
1.18
XLogP3
1.34
Consensus LogP
1.29
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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