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CAS 1111637-91-2 3-Methyl-5-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-ylaMine molecular structure lightbox
CAS RN: 1111637-91-2

3-Methyl-5-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-ylaMine

  • Product code: SSC-012023
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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: ＞97%
  • 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 1111637-91-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1111637-91-2 / 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine | MFCD12923388 | 2-Amino-3-methylpyridine-5-boronic acid pinacol ester

Standard CAS: 1111637-91-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1111637-91-2
Multi CAS
Yes
Molecular Formula
C12H19BN2O2
Molecular Weight
234.100000
Exact Mass
234.153958
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)N)C
InChI
InChI=1S/C12H19BN2O2/c1-8-6-9(7-15-10(8)14)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3,(H2,14,15)
InChIKey
BWEOUBYDXFBFMA-UHFFFAOYSA-N
Synonyms
3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine MFCD12923388 2-Amino-3-methylpyridine-5-boronic acid pinacol ester (6-AMINO-5-METHYLPYRIDIN-3-YL)BORONIC ACID PINACOL ESTER 3-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-ylamine

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.1
TPSA
57.37

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1.27
Consensus LogP
1.22
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
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)
-3.25

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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