CAS RN: 1005786-00-4
4-(1-((Tert-Butyldimethylsilyl)Oxy)-2-Methylpropan-2-Yl)Benzoic Acid
- Product code: SSC-001185
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1005786-00-4 / 4-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]benzoic acid
4-(1-((tert-Butyldimethylsilyl)oxy)-2-methylpropan-2-yl)benzoic acid | 4-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]benzoic acid | MFCD29917051
Basic Information
CAS
1005786-00-4
Multi CAS
No
Molecular Formula
C17H28O3Si
Molecular Weight
308.500000
Exact Mass
308.180771
SMILES
CC(C)(C)[Si](C)(C)OCC(C)(C)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C17H28O3Si/c1-16(2,3)21(6,7)20-12-17(4,5)14-10-8-13(9-11-14)15(18)19/h8-11H,12H2,1-7H3,(H,18,19)
InChIKey
DGUFRXXOEYARSY-UHFFFAOYSA-N
Synonyms
4-(1-((tert-Butyldimethylsilyl)oxy)-2-methylpropan-2-yl)benzoic acid
4-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]benzoic acid
MFCD29917051
C17H28O3Si
4-{1-[(tert-butyldimethylsilyl)oxy]-2-methylpropan-2-yl}benzoic acid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.58
TPSA
46.53
LogP / Solubility
WLOGP
4.68
MLOGP
4.14
XLogP3
4.68
Consensus LogP
4.5
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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