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CAS 191171-49-0 1-Methyl-3-(3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea molecular structure lightbox
CAS RN: 191171-49-0

1-Methyl-3-(3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260605 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS191171-49-0
  • Purity/Analytical Methods: >99.0%
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191171-49-0 / 1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

Standard CAS: 191171-49-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191171-49-0
Multi CAS
No
Molecular Formula
C14H21BN2O3
Molecular Weight
276.140000
Exact Mass
276.164523
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)NC(=O)NC
InChI
InChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)10-7-6-8-11(9-10)17-12(18)16-5/h6-9H,1-5H3,(H2,16,17,18)
InChIKey
KNKHLDGDIHJRFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.24
TPSA
59.59

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.74
Consensus LogP
1.67
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

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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