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CAS 1072945-82-4 (4-(4-Nitrophenoxy)phenyl)boronic acid molecular structure lightbox
CAS RN: 1072945-82-4

(4-(4-Nitrophenoxy)phenyl)boronic acid

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250522 1g In stock Shenzhen Inquiry
Batchno.20260523 250mg In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250311 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
Batchno.20260204 5g In stock Shenzhen, Tianjin Inquiry
  • Product code: starshine_CAS1072945-82-4
  • Purity/Analytical Methods: >99.0%
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1072945-82-4 / [4-(4-nitrophenoxy)phenyl]boronic acid

4-(4-Nitrophenoxy)phenylboronic acid | (4-(4-Nitrophenoxy)phenyl)boronic acid | [4-(4-nitrophenoxy)phenyl]boronic acid

Standard CAS: 1072945-82-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072945-82-4
Multi CAS
No
Molecular Formula
C12H10BNO5
Molecular Weight
259.020000
Exact Mass
259.065203
SMILES
B(C1=CC=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-])(O)O
InChI
InChI=1S/C12H10BNO5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8,15-16H
InChIKey
QZAOUODGFHBSGZ-UHFFFAOYSA-N
Synonyms
4-(4-Nitrophenoxy)phenylboronic acid (4-(4-Nitrophenoxy)phenyl)boronic acid [4-(4-nitrophenoxy)phenyl]boronic acid MFCD10699618 (4-(4-Nitrophenoxy)phenyl)boronicacid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
69.44
TPSA
92.83

LogP / Solubility

WLOGP
1.07
MLOGP
0.95
XLogP3
1.07
Consensus LogP
1.03
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-3.54

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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