CAS RN: 1264198-70-0
4,4,5,5-TetraMethyl-2-(3,5-dihydro-2H-thiopyran-4-yl)-1,3,2-dioxaborolane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250601 | 50mg | Out of stock | Inquiry |
- Product code: starshine_CAS1264198-70-0
- Purity/Analytical Methods: >99.0%
1264198-70-0 / 4,4,5,5-tetramethyl-2-(thian-4-yl)-1,3,2-dioxaborolane
Basic Information
CAS
1264198-70-0
Multi CAS
No
Molecular Formula
C11H21BO2S
Molecular Weight
228.160000
Exact Mass
228.135531
SMILES
B1(OC(C(O1)(C)C)(C)C)C2CCSCC2
InChI
InChI=1S/C11H21BO2S/c1-10(2)11(3,4)14-12(13-10)9-5-7-15-8-6-9/h9H,5-8H2,1-4H3
InChIKey
BMKXTGYFWUOVQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
66.39
TPSA
18.46
LogP / Solubility
WLOGP
2.98
MLOGP
2.62
XLogP3
2.98
Consensus LogP
2.86
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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