CAS RN: 1218790-46-5
4-(4-Furfuryl)iminomethyl phenyl-boronic acid pinacol ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250122 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1218790-46-5
- Purity/Analytical Methods: >99.0%
1218790-46-5 / N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
Basic Information
CAS
1218790-46-5
Multi CAS
No
Molecular Formula
C18H22BNO3
Molecular Weight
311.200000
Exact Mass
311.169274
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C=NCC3=CC=CO3
InChI
InChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-9-7-14(8-10-15)12-20-13-16-6-5-11-21-16/h5-12H,13H2,1-4H3
InChIKey
IIAOBOBJQMILAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
92.16
TPSA
43.96
LogP / Solubility
WLOGP
3.2
MLOGP
2.83
XLogP3
3.2
Consensus LogP
3.08
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P264, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P317, P321, P330, P342+P316, P362+P364, P403, and P501
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