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CAS 1218791-21-9 Pinacol 3-nitro-4-isopropylaminophenylboronic acid molecular structure lightbox
CAS RN: 1218791-21-9

Pinacol 3-nitro-4-isopropylaminophenylboronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260429 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: LINP905143
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1218791-21-9 / 2-nitro-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Standard CAS: 1218791-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1218791-21-9
Multi CAS
No
Molecular Formula
C15H23BN2O4
Molecular Weight
306.170000
Exact Mass
306.175087
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)NC(C)C)[N+](=O)[O-]
InChI
InChI=1S/C15H23BN2O4/c1-10(2)17-12-8-7-11(9-13(12)18(19)20)16-21-14(3,4)15(5,6)22-16/h7-10,17H,1-6H3
InChIKey
CPFXSYOPICKDOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
87.57
TPSA
73.63

LogP / Solubility

WLOGP
2.71
MLOGP
2.4
XLogP3
2.71
Consensus LogP
2.61
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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