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CAS 850568-55-7 4-(AMinoMethyl)benzeneboronic acid pinacol ester hydrochloride molecular structure lightbox
CAS RN: 850568-55-7

4-(AMinoMethyl)benzeneboronic acid pinacol ester hydrochloride

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251103 1g In stock Inquiry
Batchno.20250820 250mg In stock Inquiry
Batchno.20250918 5g In stock Inquiry
  • Product code: LINA921512
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850568-55-7 / [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride

Standard CAS: 850568-55-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850568-55-7
Multi CAS
Yes
Molecular Formula
C13H21BCLNO2
Molecular Weight
269.580000
Exact Mass
269.135387
InChI
InChI=1S/C13H20BNO2.ClH/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;/h5-8H,9,15H2,1-4H3;1H
InChIKey
KPECMJIHZZWTJN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.3
TPSA
44.48

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
1.87
Consensus LogP
1.8
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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)
-3.04

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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