CAS RN: 1185836-97-8
2-CyclopropylMethoxy-5-fluorophenylboronic acid pinacol ester
- Product code: SSC-018425
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 | Beijing | Inquiry |
1185836-97-8 / 2-[2-(cyclopropylmethoxy)-5-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(2-(Cyclopropylmethoxy)-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2-[2-(cyclopropylmethoxy)-5-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | RefChem:453086
Basic Information
CAS
1185836-97-8
Multi CAS
Yes
Molecular Formula
C16H22BFO3
Molecular Weight
292.200000
Exact Mass
292.164603
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)F)OCC3CC3
InChI
InChI=1S/C16H22BFO3/c1-15(2)16(3,4)21-17(20-15)13-9-12(18)7-8-14(13)19-10-11-5-6-11/h7-9,11H,5-6,10H2,1-4H3
InChIKey
NHLRLZUBOLMQLU-UHFFFAOYSA-N
Synonyms
2-(2-(Cyclopropylmethoxy)-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-[2-(cyclopropylmethoxy)-5-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
RefChem:453086
2-Cyclopropylmethoxy-5-fluorophenylboronic acid pinacol ester
MFCD13152009
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
80.34
TPSA
27.69
LogP / Solubility
WLOGP
2.91
MLOGP
2.58
XLogP3
2.91
Consensus LogP
2.8
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly 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)
-2.43
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
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
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