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CAS 1610733-46-4 3-Nitro-4-(morpholine-4-yl) phenylboronic acid molecular structure lightbox
CAS RN: 1610733-46-4

3-Nitro-4-(morpholine-4-yl) phenylboronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250613 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINN905581
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1610733-46-4 / (4-morpholin-4-yl-3-nitrophenyl)boronic acid

Standard CAS: 1610733-46-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1610733-46-4
Multi CAS
No
Molecular Formula
C10H13BN2O5
Molecular Weight
252.030000
Exact Mass
252.091752
SMILES
B(C1=CC(=C(C=C1)N2CCOCC2)[N+](=O)[O-])(O)O
InChI
InChI=1S/C10H13BN2O5/c14-11(15)8-1-2-9(10(7-8)13(16)17)12-3-5-18-6-4-12/h1-2,7,14-15H,3-6H2
InChIKey
VZRXGCBGMSVHNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
65.95
TPSA
96.07

LogP / Solubility

WLOGP
-0.89
MLOGP
-0.78
XLogP3
-0.89
Consensus LogP
-0.85
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.92
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.89

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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