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CAS 121021-24-7 (2-T-BUTYL-1-ETHYNYL)DIISOPROPOXYBORANE& molecular structure lightbox
CAS RN: 121021-24-7

(2-T-BUTYL-1-ETHYNYL)DIISOPROPOXYBORANE&

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Batchno.20250531 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS121021-24-7
  • Purity/Analytical Methods: >99.0%
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121021-24-7 / 3,3-dimethylbut-1-ynyl-di(propan-2-yloxy)borane

(3,3-Dimethyl-1-butynyl)boronic acid diisopropyl ester | RefChem:399237 | 624-052-4

Standard CAS: 121021-24-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121021-24-7
Multi CAS
No
Molecular Formula
C12H23BO2
Molecular Weight
210.120000
Exact Mass
210.179110
SMILES
B(C#CC(C)(C)C)(OC(C)C)OC(C)C
InChI
InChI=1S/C12H23BO2/c1-10(2)14-13(15-11(3)4)9-8-12(5,6)7/h10-11H,1-7H3
InChIKey
FLHZJMZNIOCRSX-UHFFFAOYSA-N
Synonyms
(3,3-Dimethyl-1-butynyl)boronic acid diisopropyl ester RefChem:399237 624-052-4 (2-tert-Butyl-1-ethynyl)diisopropoxyborane Diisopropyl (3,3-dimethylbut-1-yn-1-yl)boronate

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
65.43
TPSA
18.46

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
2.91
Consensus LogP
2.79
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-1.93

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)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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