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CAS 1491137-94-0 2-(5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[d]iMidazol-1-yl)ethanol molecular structure lightbox
CAS RN: 1491137-94-0

2-(5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[d]iMidazol-1-yl)ethanol

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Batchno.20260411 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1491137-94-0
  • Purity/Analytical Methods: >99.0%
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1491137-94-0 / 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]ethanol

Standard CAS: 1491137-94-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1491137-94-0
Multi CAS
No
Molecular Formula
C15H21BN2O3
Molecular Weight
288.150000
Exact Mass
288.164523
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C=N3)CCO
InChI
InChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)11-5-6-13-12(9-11)17-10-18(13)7-8-19/h5-6,9-10,19H,7-8H2,1-4H3
InChIKey
FCOAAFCSKOWIGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.53
TPSA
56.51

LogP / Solubility

WLOGP
1.33
MLOGP
1.18
XLogP3
1.33
Consensus LogP
1.28
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately 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)
-3.54

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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