![CAS 1206640-91-6 2H-Pyran-4-carbonitrile, tetrahydro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1206640-91-6.gif)
CAS RN: 1206640-91-6
2H-Pyran-4-carbonitrile, tetrahydro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-
- Product code: SSC-021717
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 |
1206640-91-6 / 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxane-4-carbonitrile
4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)tetrahydro-2H-pyran-4-carbonitrile | 2-Fluoro-23-(methylthio)pyridine | MFCD18383922
Basic Information
CAS
1206640-91-6
Multi CAS
No
Molecular Formula
C18H24BNO3
Molecular Weight
313.200000
Exact Mass
313.184924
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3(CCOCC3)C#N
InChI
InChI=1S/C18H24BNO3/c1-16(2)17(3,4)23-19(22-16)15-7-5-14(6-8-15)18(13-20)9-11-21-12-10-18/h5-8H,9-12H2,1-4H3
InChIKey
AWSDMSKBCCQDEK-UHFFFAOYSA-N
Synonyms
4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)tetrahydro-2H-pyran-4-carbonitrile
2-Fluoro-23-(methylthio)pyridine
MFCD18383922
starbld0039789
SCHEMBL3262915
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
89.5
TPSA
51.48
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.56
Consensus LogP
2.46
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
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
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