![CAS 1704081-85-5 6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[d]iMidazole hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB62734749.gif)
CAS RN: 1704081-85-5
6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[d]iMidazole hydrochloride
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251014 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704081-85-5
- Purity/Analytical Methods: >99.0%
1704081-85-5 / 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole;hydrochloride
Basic Information
CAS
1704081-85-5
Multi CAS
No
Molecular Formula
C13H18BClN2O2
Molecular Weight
280.560000
Exact Mass
280.114986
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=CN3.Cl
InChI
InChI=1S/C13H17BN2O2.ClH/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);1H
InChIKey
NTBBBFVYOSIVGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.06
TPSA
47.14
LogP / Solubility
WLOGP
2.28
MLOGP
2.02
XLogP3
2.28
Consensus LogP
2.19
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
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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![CAS 1704082-85-8 (4-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy)-3-fluorophenyl)boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB52729007.gif)
