![CAS 1431542-21-0 2-Methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1431542-21-0.gif)
CAS RN: 1431542-21-0
2-Methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid
- Product code: SSC-054476
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 |
1431542-21-0 / 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Basic Information
CAS
1431542-21-0
Multi CAS
No
Molecular Formula
C14H19BO4
Molecular Weight
262.110000
Exact Mass
262.137639
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C)C(=O)O
InChI
InChI=1S/C14H19BO4/c1-9-6-7-10(8-11(9)12(16)17)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17)
InChIKey
UMMKZTMPOIHDSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.85
TPSA
55.76
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
1.99
Consensus LogP
1.91
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 1431546-20-1 [2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
- CAS RN: 1431546-20-1
- Product Code: SSC-054478
-
2-(3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid
- CAS RN: 1431548-94-5
- Product Code: SSC-054480
-
-
3′,5′-O-Diacetyl-6-chloro-2′-deoxy-2′-fluoroguanosine
- CAS RN: 1431557-45-7
- Product Code: starshine_CAS1431557-45-7
- Purity/Analytical method: >99.0%
-
UNC 1999
- CAS RN: 1431612-23-5
- Product Code: starshine_CAS1431612-23-5
- Purity/Analytical method: >99.0%
-
![CAS 1431546-20-1 [2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1431546-20-1.gif)
