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CAS 1104636-72-7 4-Pyridineboronic acid MIDA ester molecular structure lightbox
CAS RN: 1104636-72-7

4-Pyridineboronic acid MIDA ester

  • Product code: SSC-011532
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1104636-72-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 4 In Stock Hong Kong Inquiry
1g ≥95% 4 In Stock Shanghai Inquiry
0.25g -- 1 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Shenzhen Inquiry
0.1g -- 0 Out of Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

1104636-72-7 / 6-methyl-2-pyridin-4-yl-1,3,6,2-dioxazaborocane-4,8-dione

6-Methyl-2-(pyridin-4-yl)-1,3,6,2-dioxazaborocane-4,8-dione | DTXSID70746241 | RefChem:308945

Standard CAS: 1104636-72-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1104636-72-7
Multi CAS
Yes
Molecular Formula
C10H11BN2O4
Molecular Weight
234.020000
Exact Mass
234.081187
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=NC=C2
InChI
InChI=1S/C10H11BN2O4/c1-13-6-9(14)16-11(17-10(15)7-13)8-2-4-12-5-3-8/h2-5H,6-7H2,1H3
InChIKey
FVUPUWZQLRQASU-UHFFFAOYSA-N
Synonyms
6-Methyl-2-(pyridin-4-yl)-1,3,6,2-dioxazaborocane-4,8-dione DTXSID70746241 RefChem:308945 DTXCID80696985 Pyridine-4-boronic acid mida ester

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
59.31
TPSA
68.73

LogP / Solubility

WLOGP
-1.19
MLOGP
-1.04
XLogP3
-1.19
Consensus LogP
-1.14
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.31
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.99

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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