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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1048330-10-4 / (3-methoxycarbonyl-4-methylphenyl)boronic acid
(3-(Methoxycarbonyl)-4-methylphenyl)boronic acid | 3-(METHOXYCARBONYL)-4-METHYLPHENYLBORONIC ACID | [3-(methoxycarbonyl)-4-methylphenyl]boronic acid
Basic Information
CAS
1048330-10-4
Multi CAS
No
Molecular Formula
C9H11BO4
Molecular Weight
193.990000
Exact Mass
194.075039
SMILES
B(C1=CC(=C(C=C1)C)C(=O)OC)(O)O
InChI
InChI=1S/C9H11BO4/c1-6-3-4-7(10(12)13)5-8(6)9(11)14-2/h3-5,12-13H,1-2H3
InChIKey
CDWTTYCJDYKRNE-UHFFFAOYSA-N
Synonyms
(3-(Methoxycarbonyl)-4-methylphenyl)boronic acid
3-(METHOXYCARBONYL)-4-METHYLPHENYLBORONIC ACID
[3-(methoxycarbonyl)-4-methylphenyl]boronic acid
MFCD13191800
BENZOIC ACID, 5-BORONO-2-METHYL-, 1-METHYL ESTER
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.34
TPSA
66.76
LogP / Solubility
WLOGP
-0.54
MLOGP
-0.47
XLogP3
-0.54
Consensus LogP
-0.52
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
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)
-4.29
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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