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CAS RN: 1400755-04-5
(4-Methyl-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)Methanol
- Product code: SSC-050545
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 |
1400755-04-5 / [4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
Basic Information
CAS
1400755-04-5
Multi CAS
No
Molecular Formula
C14H21BO3
Molecular Weight
248.130000
Exact Mass
248.158375
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)CO)C
InChI
InChI=1S/C14H21BO3/c1-10-6-7-11(9-16)8-12(10)15-17-13(2,3)14(4,5)18-15/h6-8,16H,9H2,1-5H3
InChIKey
VJQANZAODCQHCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.82
TPSA
38.69
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
1.79
Consensus LogP
1.72
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately 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)
-2.97
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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