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CAS 176672-49-4 4-T-BUTOXYPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 176672-49-4

4-T-BUTOXYPHENYLBORONIC ACID

  • Product code: SSC-077329
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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, 5g, 10g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • 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 176672-49-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 1 In Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

176672-49-4 / [4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid

Standard CAS: 176672-49-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
176672-49-4
Multi CAS
No
Molecular Formula
C10H15BO3
Molecular Weight
194.040000
Exact Mass
194.111425
SMILES
B(C1=CC=C(C=C1)OC(C)(C)C)(O)O
InChI
InChI=1S/C10H15BO3/c1-10(2,3)14-9-6-4-8(5-7-9)11(12)13/h4-7,12-13H,1-3H3
InChIKey
OKHCKPPOCZWHRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.65
TPSA
49.69

LogP / Solubility

WLOGP
0.54
MLOGP
0.48
XLogP3
0.54
Consensus LogP
0.52
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
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)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
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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