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CAS 102245-65-8 4-(TERT-BUTYL-DIMETHYL-SILANYLOXY)-BUT-2-YNOIC ACID molecular structure lightbox
CAS RN: 102245-65-8

4-(TERT-BUTYL-DIMETHYL-SILANYLOXY)-BUT-2-YNOIC ACID

  • Product code: SSC-003532
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 102245-65-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

102245-65-8 / 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoic acid

4-(TERT-BUTYL-DIMETHYL-SILANYLOXY)-BUT-2-YNOIC ACID | 4-((tert-Butyldimethylsilyl)oxy)but-2-ynoic acid | 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoic acid

Standard CAS: 102245-65-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102245-65-8
Multi CAS
No
Molecular Formula
C10H18O3Si
Molecular Weight
214.330000
Exact Mass
214.102521
SMILES
CC(C)(C)[Si](C)(C)OCC#CC(=O)O
InChI
InChI=1S/C10H18O3Si/c1-10(2,3)14(4,5)13-8-6-7-9(11)12/h8H2,1-5H3,(H,11,12)
InChIKey
DNEAINNTXMYDFB-UHFFFAOYSA-N
Synonyms
4-(TERT-BUTYL-DIMETHYL-SILANYLOXY)-BUT-2-YNOIC ACID 4-((tert-Butyldimethylsilyl)oxy)but-2-ynoic acid 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoic acid MFCD06658386 4-(tert-Butyldimethylsilyloxy)-2-butynoic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.56
TPSA
46.53

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-2.54

Drug-likeness / Medicinal Chemistry

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

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