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CAS 1859083-82-1 Methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)picolinate molecular structure lightbox
CAS RN: 1859083-82-1

Methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)picolinate

  • Product code: SSC-086081
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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 1859083-82-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1859083-82-1 / methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

Standard CAS: 1859083-82-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1859083-82-1
Multi CAS
No
Molecular Formula
C13H19BN2O4
Molecular Weight
278.110000
Exact Mass
278.143787
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=NC=C2N)C(=O)OC
InChI
InChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)8-6-10(11(17)18-5)16-7-9(8)15/h6-7H,15H2,1-5H3
InChIKey
DJQQWXWLMZMFED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
75.7
TPSA
83.67

LogP / Solubility

WLOGP
0.75
MLOGP
0.67
XLogP3
0.75
Consensus LogP
0.72
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.88

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
1.5

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