CAS RN: 154820-99-2
E-2-(3,3-DIMETHYLBUTENYL)BORONIC ACID PINACOL ESTER
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS154820-99-2
- Purity/Analytical Methods: >99.0%
154820-99-2 / 2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
154820-99-2
Multi CAS
No
Molecular Formula
C12H23BO2
Molecular Weight
210.120000
Exact Mass
210.179110
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/C(C)(C)C
InChI
InChI=1S/C12H23BO2/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h8-9H,1-7H3/b9-8+
InChIKey
VTGDQOPDGQPGRO-CMDGGOBGSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
64.68
TPSA
18.46
LogP / Solubility
WLOGP
3.22
MLOGP
2.83
XLogP3
3.22
Consensus LogP
3.09
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-1.72
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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