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CAS 1073354-91-2 5-Benzothiazole boronic acid pinacol ester molecular structure lightbox
CAS RN: 1073354-91-2

5-Benzothiazole boronic acid pinacol ester

  • Product code: SSC-008922
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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: 25g, 1g, 5g, 10g, 0.1g, 0.25g
  • 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 1073354-91-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 3 In Stock Shanghai Inquiry
1g ≥97% 2 In Stock Beijing Inquiry
5g ≥97% 2 In Stock Shanghai Inquiry
10g ≥97% 2 In Stock Shanghai Inquiry
0.1g ≥97% 0 Out of Stock Shanghai Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry

1073354-91-2 / 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

SCHEMBL309597 | AKOS015893586 | 5-BENZOTHIAZOLE BORONIC ACID PINACOL ESTER[1073354-91-2]

Standard CAS: 1073354-91-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1073354-91-2
Multi CAS
Yes
Molecular Formula
C13H16BNO2S
Molecular Weight
261.200000
Exact Mass
261.099480
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)SC=N3
InChI
InChI=1S/C13H16BNO2S/c1-12(2)13(3,4)17-14(16-12)9-5-6-11-10(7-9)15-8-18-11/h5-8H,1-4H3
InChIKey
MGOKEBHEDJCRQN-UHFFFAOYSA-N
Synonyms
SCHEMBL309597 AKOS015893586 5-BENZOTHIAZOLE BORONIC ACID PINACOL ESTER[1073354-91-2]

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
75.34
TPSA
31.35

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.47

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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