CAS RN: 108305-42-6
2-Propenoic acid,2-methyl-,4-boronophenyl ester
- Product code: SSC-009638
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 |
108305-42-6 / [4-(2-methylprop-2-enoyloxy)phenyl]boronic acid
(4-(Methacryloyloxy)phenyl)boronic acid | [4-(2-methylprop-2-enoyloxy)phenyl]boronic acid | MFCD33551457
Basic Information
CAS
108305-42-6
Multi CAS
No
Molecular Formula
C10H11BO4
Molecular Weight
206.000000
Exact Mass
206.075039
SMILES
B(C1=CC=C(C=C1)OC(=O)C(=C)C)(O)O
InChI
InChI=1S/C10H11BO4/c1-7(2)10(12)15-9-5-3-8(4-6-9)11(13)14/h3-6,13-14H,1H2,2H3
InChIKey
SWYSPVHUGOKMGH-UHFFFAOYSA-N
Synonyms
(4-(Methacryloyloxy)phenyl)boronic acid
[4-(2-methylprop-2-enoyloxy)phenyl]boronic acid
MFCD33551457
2-Propenoic acid,2-methyl-,4-boronophenyl ester
SCHEMBL2915973
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.72
TPSA
66.76
LogP / Solubility
WLOGP
-0.15
MLOGP
-0.13
XLogP3
-0.15
Consensus LogP
-0.14
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
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)
-4.08
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
