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CAS 102170-51-4 3-CARBAMOYL-5-NITROPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 102170-51-4

3-CARBAMOYL-5-NITROPHENYLBORONIC ACID

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250413 1g In stock Shanghai Inquiry
Batchno.20251124 250mg In stock Shanghai Inquiry
Batchno.20250131 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS102170-51-4
  • Purity/Analytical Methods: >99.0%
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102170-51-4 / (3-carbamoyl-5-nitrophenyl)boronic acid

(3-Carbamoyl-5-nitrophenyl)boronic acid | 3-Aminocarbonyl-5-nitrophenylboronic acid | 3-carbamoyl-5-nitrophenylboronic acid

Standard CAS: 102170-51-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102170-51-4
Multi CAS
No
Molecular Formula
C7H7BN2O5
Molecular Weight
209.950000
Exact Mass
210.044802
SMILES
B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N)(O)O
InChI
InChI=1S/C7H7BN2O5/c9-7(11)4-1-5(8(12)13)3-6(2-4)10(14)15/h1-3,12-13H,(H2,9,11)
InChIKey
XELWZRCEJDUTEC-UHFFFAOYSA-N
Synonyms
(3-Carbamoyl-5-nitrophenyl)boronic acid 3-Aminocarbonyl-5-nitrophenylboronic acid 3-carbamoyl-5-nitrophenylboronic acid 3-(Aminocarbonyl)-5-nitrobenzeneboronic acid MFCD07783870

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
51.44
TPSA
126.69

LogP / Solubility

WLOGP
-1.63
MLOGP
-1.43
XLogP3
-1.63
Consensus LogP
-1.56
Log S (ESOL)
-0.22
Class (ESOL)
Very soluble
Log S (Ali)
-0.11
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.03
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)
-5.16

Drug-likeness / Medicinal Chemistry

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

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