CAS RN: 1048330-11-5
3-Methoxy-5-Methoxycarbonylphenylboronic acid
- Product code: SSC-006556
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 | Shenzhen | Inquiry |
1048330-11-5 / (3-methoxy-5-methoxycarbonylphenyl)boronic acid
(3-Methoxy-5-(methoxycarbonyl)phenyl)boronic acid | 3-Methoxy-5-Methoxycarbonylphenylboronic acid | 3-Borono-5-methoxy-benzoic acid,1-methyl ester
Basic Information
CAS
1048330-11-5
Multi CAS
No
Molecular Formula
C9H11BO5
Molecular Weight
209.990000
Exact Mass
210.069954
SMILES
B(C1=CC(=CC(=C1)OC)C(=O)OC)(O)O
InChI
InChI=1S/C9H11BO5/c1-14-8-4-6(9(11)15-2)3-7(5-8)10(12)13/h3-5,12-13H,1-2H3
InChIKey
OFUYEZFEGZXILY-UHFFFAOYSA-N
Synonyms
(3-Methoxy-5-(methoxycarbonyl)phenyl)boronic acid
3-Methoxy-5-Methoxycarbonylphenylboronic acid
3-Borono-5-methoxy-benzoic acid,1-methyl ester
MFCD13191801
[3-METHOXY-5-(METHOXYCARBONYL)PHENYL]BORONIC ACID
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
54.16
TPSA
75.99
LogP / Solubility
WLOGP
-0.84
MLOGP
-0.74
XLogP3
-0.84
Consensus LogP
-0.81
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
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)
-4.6
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
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