CAS RN: 454185-96-7
(4-METHOXYCARBONYLMETHYLPHENYL)BORONIC ACID
- Product code: SSC-153154
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 0.1g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 4 In Stock | Hong Kong | Inquiry |
| 1g | ≥95% | 4 In Stock | Beijing | Inquiry |
| 0.1g | ≥95% | 2 In Stock | Shanghai | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
454185-96-7 / [4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
Basic Information
CAS
454185-96-7
Multi CAS
No
Molecular Formula
BC9H11O4
Molecular Weight
193.990000
Exact Mass
194.075039
InChI
InChI=1S/C9H11BO4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5,12-13H,6H2,1H3
InChIKey
CKXOGMXYISAZGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.99
TPSA
66.76
LogP / Solubility
WLOGP
-0.92
MLOGP
-0.81
XLogP3
-0.92
Consensus LogP
-0.88
Log S (ESOL)
-0.58
Class (ESOL)
Very soluble
Log S (Ali)
-0.49
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.52
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.56
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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