CAS RN: 144206-16-6
(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acrylic acid
- Product code: SSC-055412
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 | Beijing | Inquiry |
144206-16-6 / (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoic acid
Basic Information
CAS
144206-16-6
Multi CAS
No
Molecular Formula
C9H15BO4
Molecular Weight
198.030000
Exact Mass
198.106339
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/C(=O)O
InChI
InChI=1S/C9H15BO4/c1-8(2)9(3,4)14-10(13-8)6-5-7(11)12/h5-6H,1-4H3,(H,11,12)/b6-5+
InChIKey
BSKAZYSWDPJQJL-AATRIKPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.86
TPSA
55.76
LogP / Solubility
WLOGP
1.26
MLOGP
1.11
XLogP3
1.26
Consensus LogP
1.21
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately 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)
-3.03
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
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