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CAS 850567-50-9 (3-AMINO-5-METHOXYCARBONYL)BENZENEBORONIC ACID PINACOL ESTER HYDROCHLORIDE molecular structure lightbox
CAS RN: 850567-50-9

(3-AMINO-5-METHOXYCARBONYL)BENZENEBORONIC ACID PINACOL ESTER HYDROCHLORIDE

Product Availability

Choose a grade to view its available package options.

5 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251105 100mg Out of stock Inquiry
Batchno.20250415 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
Batchno.20260427 1g Out of stock Inquiry
Batchno.20250603 250mg In stock Shenzhen, Tianjin Inquiry
Batchno.20250507 5g Out of stock Inquiry
  • Product code: SSC-192990
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 850567-50-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

850567-50-9 / methyl 3-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydrochloride

Standard CAS: 850567-50-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850567-50-9
Multi CAS
Yes
Molecular Formula
C14H21BCLNO4
Molecular Weight
313.590000
Exact Mass
313.125216
InChI
InChI=1S/C14H20BNO4.ClH/c1-13(2)14(3,4)20-15(19-13)10-6-9(12(17)18-5)7-11(16)8-10;/h6-8H,16H2,1-5H3;1H
InChIKey
XFBMZLLETVIICU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.16
TPSA
70.78

LogP / Solubility

WLOGP
1.78
MLOGP
1.58
XLogP3
1.78
Consensus LogP
1.71
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-3.37

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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