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CAS 1201657-84-2 3-Ureidophenylboronic acid pincol ester molecular structure lightbox
CAS RN: 1201657-84-2

3-Ureidophenylboronic acid pincol ester

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Batchno.20260518 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1201657-84-2
  • Purity/Analytical Methods: >99.0%
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1201657-84-2 / [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

3-Ureidophenylboronic acid pincol ester | 1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea | MFCD18383950

Standard CAS: 1201657-84-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1201657-84-2
Multi CAS
Yes
Molecular Formula
C13H19BN2O3
Molecular Weight
262.110000
Exact Mass
262.148873
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)NC(=O)N
InChI
InChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)9-6-5-7-10(8-9)16-11(15)17/h5-8H,1-4H3,(H3,15,16,17)
InChIKey
UJZINFWQGAGUNY-UHFFFAOYSA-N
Synonyms
3-Ureidophenylboronic acid pincol ester 1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea MFCD18383950 [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea SCHEMBL11908777

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.36
TPSA
73.58

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.48
Consensus LogP
1.42
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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