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CAS 1047636-97-4 1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole molecular structure lightbox
CAS RN: 1047636-97-4

1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole

  • Product code: SSC-006492
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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: 0.05g, 0.25g, 1g, 0.1g
  • Available purity: >97%
  • 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 1047636-97-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >97% 5 In Stock Shanghai Inquiry
0.25g >97% 5 In Stock Shanghai Inquiry
1g >97% 5 In Stock Shanghai Inquiry
0.1g >97% 2 In Stock Beijing Inquiry

1047636-97-4 / 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole

1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole | RefChem:434440 | 829-205-0

Standard CAS: 1047636-97-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1047636-97-4
Multi CAS
No
Molecular Formula
C9H16BN3O2
Molecular Weight
209.060000
Exact Mass
209.133557
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=NN2C
InChI
InChI=1S/C9H16BN3O2/c1-8(2)9(3,4)15-10(14-8)7-6-11-12-13(7)5/h6H,1-5H3
InChIKey
BPWNCFRKHZLWOV-UHFFFAOYSA-N
Synonyms
1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole RefChem:434440 829-205-0 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole MFCD16659791

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
56.72
TPSA
49.17

LogP / Solubility

WLOGP
0.11
MLOGP
0.1
XLogP3
0.11
Consensus LogP
0.11
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
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)
-3.91

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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