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CAS 1198605-51-4 tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole-1-carboxylate molecular structure lightbox
CAS RN: 1198605-51-4

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole-1-carboxylate

  • Product code: SSC-020650
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1198605-51-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1198605-51-4 / tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate

N-Boc-Imidazole-4-boronic acid pinacol ester | RefChem:829338 | 810-644-1

Standard CAS: 1198605-51-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1198605-51-4
Multi CAS
No
Molecular Formula
C14H23BN2O4
Molecular Weight
294.160000
Exact Mass
294.175087
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C=N2)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-8-10(16-9-17)15-20-13(4,5)14(6,7)21-15/h8-9H,1-7H3
InChIKey
ZRFDSDXOTBYSLL-UHFFFAOYSA-N
Synonyms
N-Boc-Imidazole-4-boronic acid pinacol ester RefChem:829338 810-644-1 tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole-1-carboxylate N-Boc-imidazole-2-boronic acid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
79.58
TPSA
62.58

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
1.97
Consensus LogP
1.89
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly 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)
-3.12

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364

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