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CAS 1224449-13-1 (4-(((1-(tert-butoxycarbonyl)piperidin-4-yl)oxy)Methyl)phenyl)boronic acid molecular structure lightbox
CAS RN: 1224449-13-1

(4-(((1-(tert-butoxycarbonyl)piperidin-4-yl)oxy)Methyl)phenyl)boronic acid

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250521 100mg In stock Shanghai Inquiry
Batchno.20260605 1g In stock Shanghai Inquiry
Batchno.20250209 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1224449-13-1
  • Purity/Analytical Methods: >99.0%
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1224449-13-1 / [4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]boronic acid

Standard CAS: 1224449-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1224449-13-1
Multi CAS
No
Molecular Formula
C17H26BNO5
Molecular Weight
335.200000
Exact Mass
335.190403
SMILES
B(C1=CC=C(C=C1)COC2CCN(CC2)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C17H26BNO5/c1-17(2,3)24-16(20)19-10-8-15(9-11-19)23-12-13-4-6-14(7-5-13)18(21)22/h4-7,15,21-22H,8-12H2,1-3H3
InChIKey
QRAJJKKTWHWNET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
91.89
TPSA
79.23

LogP / Solubility

WLOGP
1.28
MLOGP
1.14
XLogP3
1.28
Consensus LogP
1.23
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85

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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