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CAS 1007206-54-3 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole molecular structure lightbox
CAS RN: 1007206-54-3

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole

  • Product code: SSC-001402
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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: 0.25g, 10g, 1g, 5g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 1007206-54-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 5 In Stock Shanghai Inquiry
10g >97% 2 In Stock Shanghai Inquiry
1g >97% 1 In Stock Shanghai Inquiry
5g >97% 1 In Stock Shenzhen Inquiry
25g >97% 1 In Stock Hong Kong Inquiry

1007206-54-3 / 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole | DTXSID80674162 | RefChem:306584

Standard CAS: 1007206-54-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1007206-54-3
Multi CAS
Yes
Molecular Formula
C13H17BN2O2
Molecular Weight
244.100000
Exact Mass
244.138308
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=CN3
InChI
InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10/h5-8H,1-4H3,(H,15,16)
InChIKey
HCWNKNYTHLBIHX-UHFFFAOYSA-N
Synonyms
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole DTXSID80674162 RefChem:306584 DTXCID90624911 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[d]imidazole

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.81
TPSA
47.14

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.86
Consensus LogP
1.79
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.89

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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