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CAS 1400225-39-9 Pinacol 4-chloro-3-(p-tolylurea) phenylboronic acid molecular structure lightbox
CAS RN: 1400225-39-9

Pinacol 4-chloro-3-(p-tolylurea) phenylboronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260412 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINP905412
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1400225-39-9 / 1-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(4-methylphenyl)urea

Standard CAS: 1400225-39-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1400225-39-9
Multi CAS
No
Molecular Formula
C20H24BClN2O3
Molecular Weight
386.700000
Exact Mass
386.156851
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)Cl)NC(=O)NC3=CC=C(C=C3)C
InChI
InChI=1S/C20H24BClN2O3/c1-13-6-9-15(10-7-13)23-18(25)24-17-12-14(8-11-16(17)22)21-26-19(2,3)20(4,5)27-21/h6-12H,1-5H3,(H2,23,24,25)
InChIKey
UGNFQZGKQHTQAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
110.99
TPSA
59.59

LogP / Solubility

WLOGP
4.59
MLOGP
4.06
XLogP3
4.59
Consensus LogP
4.41
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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