CAS RN: 1101174-00-8
1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-1,2,3-triazole
- Product code: SSC-011365
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, 1g, 0.25g
- Available purity: ≥97%
- Inventory rows with stock: 2
- 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.
1101174-00-8 / 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole
1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-1,2,3-triazole | 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole | MFCD22570712
Basic Information
CAS
1101174-00-8
Multi CAS
No
Molecular Formula
C14H18BN3O2
Molecular Weight
271.120000
Exact Mass
271.149207
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3C=CN=N3
InChI
InChI=1S/C14H18BN3O2/c1-13(2)14(3,4)20-15(19-13)11-5-7-12(8-6-11)18-10-9-16-17-18/h5-10H,1-4H3
InChIKey
QITCHNCEDJSMAY-UHFFFAOYSA-N
Synonyms
1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-1,2,3-triazole
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole
MFCD22570712
4-(1H-1,2,3-Triazol-1-yl)phenylboronic Acid Pinacol Ester
(4-(1H-1,2,3-Triazol-1-yl)phenyl)boronic acid pinacol ester
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
77.08
TPSA
49.17
LogP / Solubility
WLOGP
1.57
MLOGP
1.39
XLogP3
1.57
Consensus LogP
1.51
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately 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)
-3.26
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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