CAS RN: 1171892-77-5
3-(1-methyl-1H-pyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
- Product code: SSC-017035
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: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1171892-77-5 / 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
5-(1-Methyl-4-pyrazolyl)pyridine-3-boronic Acid Pinacol Ester | MFCD23381533 | 3-(1-methyl-1H-pyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Basic Information
CAS
1171892-77-5
Multi CAS
No
Molecular Formula
C15H20BN3O2
Molecular Weight
285.150000
Exact Mass
285.164857
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)C3=CN(N=C3)C
InChI
InChI=1S/C15H20BN3O2/c1-14(2)15(3,4)21-16(20-14)13-6-11(7-17-9-13)12-8-18-19(5)10-12/h6-10H,1-5H3
InChIKey
HFZIZUJPOHOYGZ-UHFFFAOYSA-N
Synonyms
5-(1-Methyl-4-pyrazolyl)pyridine-3-boronic Acid Pinacol Ester
MFCD23381533
3-(1-methyl-1H-pyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
5-(1-METHYL-1H-PYRAZOL-4-YL)PYRIDINE-3-BORONIC ACID PINACOL ESTER
3-(1-methyl-1H-pyrazol-4-yl)-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
82.16
TPSA
49.17
LogP / Solubility
WLOGP
1.78
MLOGP
1.58
XLogP3
1.78
Consensus LogP
1.71
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19
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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