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 |
1106869-99-1 / (3-formyl-4-methylphenyl)boronic acid
3-FORMYL-4-METHYLPHENYLBORONIC ACID | (3-Formyl-4-methylphenyl)boronic acid | MFCD08274476
Basic Information
CAS
1106869-99-1
Multi CAS
No
Molecular Formula
C8H9BO3
Molecular Weight
163.970000
Exact Mass
164.064474
SMILES
B(C1=CC(=C(C=C1)C)C=O)(O)O
InChI
InChI=1S/C8H9BO3/c1-6-2-3-8(9(11)12)4-7(6)5-10/h2-5,11-12H,1H3
InChIKey
UHPDMPNTUUASKT-UHFFFAOYSA-N
Synonyms
3-FORMYL-4-METHYLPHENYLBORONIC ACID
(3-Formyl-4-methylphenyl)boronic acid
MFCD08274476
(3-Formyl-4-methyl-phenyl)boronic acid
(3-Formyl-4-methylphenyl)boronicacid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.39
TPSA
57.53
LogP / Solubility
WLOGP
-0.51
MLOGP
-0.46
XLogP3
-0.51
Consensus LogP
-0.49
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.54
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)
-4.08
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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