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CAS 1538623-29-8 3-(2-Aminophenyl carbamoyl)phenylboronic acid molecular structure lightbox
CAS RN: 1538623-29-8

3-(2-Aminophenyl carbamoyl)phenylboronic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250814 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINA905544
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1538623-29-8 / [3-[(2-aminophenyl)carbamoyl]phenyl]boronic acid

Standard CAS: 1538623-29-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1538623-29-8
Multi CAS
No
Molecular Formula
C13H13BN2O3
Molecular Weight
256.070000
Exact Mass
256.101922
SMILES
B(C1=CC(=CC=C1)C(=O)NC2=CC=CC=C2N)(O)O
InChI
InChI=1S/C13H13BN2O3/c15-11-6-1-2-7-12(11)16-13(17)9-4-3-5-10(8-9)14(18)19/h1-8,18-19H,15H2,(H,16,17)
InChIKey
AGKNNSIYZIVQDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
75.08
TPSA
95.58

LogP / Solubility

WLOGP
0.2
MLOGP
0.18
XLogP3
0.2
Consensus LogP
0.19
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.14

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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