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CAS 1491162-09-4 1H-Isoindole, 2,3-dihydro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- molecular structure lightbox
CAS RN: 1491162-09-4

1H-Isoindole, 2,3-dihydro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

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Batchno.20260607 100mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1491162-09-4
  • Purity/Analytical Methods: >99.0%
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1491162-09-4 / 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole

Standard CAS: 1491162-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1491162-09-4
Multi CAS
No
Molecular Formula
C14H20BNO2
Molecular Weight
245.130000
Exact Mass
245.158709
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(CNC3)C=C2
InChI
InChI=1S/C14H20BNO2/c1-13(2)14(3,4)18-15(17-13)12-6-5-10-8-16-9-11(10)7-12/h5-7,16H,8-9H2,1-4H3
InChIKey
PYNZSPXHQFJJOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.7
TPSA
30.49

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
1.59
Consensus LogP
1.53
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-3.09

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

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