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CAS 2096331-60-9 3-Nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine molecular structure lightbox
CAS RN: 2096331-60-9

3-Nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250209 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20260109 1g In stock Shanghai Inquiry
Batchno.20260125 250mg In stock Shanghai Inquiry
Batchno.20260510 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS2096331-60-9
  • Purity/Analytical Methods: >99.0%
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2096331-60-9 / 3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Standard CAS: 2096331-60-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096331-60-9
Multi CAS
No
Molecular Formula
C11H15BN2O4
Molecular Weight
250.060000
Exact Mass
250.112487
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H15BN2O4/c1-10(2)11(3,4)18-12(17-10)8-5-9(14(15)16)7-13-6-8/h5-7H,1-4H3
InChIKey
JKVDJVVVLRHZNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
66.61
TPSA
74.49

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
1.29
Consensus LogP
1.24
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

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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