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CAS 1105710-32-4 2-oxo-2,3-dihydrobenzo[d]oxazol-6-ylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1105710-32-4

2-oxo-2,3-dihydrobenzo[d]oxazol-6-ylboronic acid pinacol ester

  • Product code: SSC-011614
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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: 1g, 0.1g, 0.25g, 10g, 5g
  • 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 1105710-32-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 4 In Stock Beijing Inquiry
0.1g >97% 3 In Stock Beijing Inquiry
0.25g >97% 3 In Stock Shanghai Inquiry
10g >97% 3 In Stock Shenzhen Inquiry
5g >97% 2 In Stock Hong Kong Inquiry

1105710-32-4 / 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1,3-benzoxazol-2-one

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazol-2(3H)-one | 2-OXO-2,3-DIHYDROBENZO[D]OXAZOL-6-YLBORONIC ACID PINACOL ESTER | 2-Oxo-2,3-dihydrobenzoxazole-6-boronic Acid Pinacol Ester

Standard CAS: 1105710-32-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1105710-32-4
Multi CAS
No
Molecular Formula
C13H16BNO4
Molecular Weight
261.080000
Exact Mass
261.117238
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)NC(=O)O3
InChI
InChI=1S/C13H16BNO4/c1-12(2)13(3,4)19-14(18-12)8-5-6-9-10(7-8)17-11(16)15-9/h5-7H,1-4H3,(H,15,16)
InChIKey
RVSGJKHNWXFXCD-UHFFFAOYSA-N
Synonyms
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazol-2(3H)-one 2-OXO-2,3-DIHYDROBENZO[D]OXAZOL-6-YLBORONIC ACID PINACOL ESTER 2-Oxo-2,3-dihydrobenzoxazole-6-boronic Acid Pinacol Ester MFCD13182073 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1,3-benzoxazol-2-one

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.55
TPSA
64.46

LogP / Solubility

WLOGP
1.42
MLOGP
1.26
XLogP3
1.42
Consensus LogP
1.37
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-3.3

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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