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CAS 949115-04-2 1-(4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl)-1H-pyrrole molecular structure lightbox
CAS RN: 949115-04-2

1-(4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl)-1H-pyrrole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260422 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS949115-04-2
  • Purity/Analytical Methods: >99.0%
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949115-04-2 / 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole

Standard CAS: 949115-04-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
949115-04-2
Multi CAS
No
Molecular Formula
BC16H20NO2
Molecular Weight
269.100000
Exact Mass
269.158709
InChI
InChI=1S/C16H20BNO2/c1-15(2)16(3,4)20-17(19-15)13-7-9-14(10-8-13)18-11-5-6-12-18/h5-12H,1-4H3
InChIKey
LIGABBLKQSAQMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
81.49
TPSA
23.39

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.78
Consensus LogP
2.67
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

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
1.5

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