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CAS 850567-43-0 3-AMINOBENZENEBORONIC ACID, NEOPENTYL GLYCOL ESTER HYDROCHLORIDE molecular structure lightbox
CAS RN: 850567-43-0

3-AMINOBENZENEBORONIC ACID, NEOPENTYL GLYCOL ESTER HYDROCHLORIDE

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250316 1g Out of stock Inquiry
Batchno.20260320 250mg In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20250629 25g Out of stock Inquiry
Batchno.20250502 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS850567-43-0
  • Purity/Analytical Methods: >99.0%
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850567-43-0 / 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)aniline;hydrochloride

Standard CAS: 850567-43-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850567-43-0
Multi CAS
Yes
Molecular Formula
C11H17BCLNO2
Molecular Weight
241.520000
Exact Mass
241.104087
InChI
InChI=1S/C11H16BNO2.ClH/c1-11(2)7-14-12(15-8-11)9-4-3-5-10(13)6-9;/h3-6H,7-8,13H2,1-2H3;1H
InChIKey
YQYGZJXWLKFOIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.18
TPSA
44.48

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
1.46
Consensus LogP
1.4
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-3.16

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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