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CAS 153759-58-1 5-Bromo-3-(tert-butyl)-2-hydroxybenzaldehyde molecular structure lightbox
CAS RN: 153759-58-1

5-Bromo-3-(tert-butyl)-2-hydroxybenzaldehyde

  • Product code: SSC-063147
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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: 0.25g, 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 153759-58-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 4 In Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

153759-58-1 / 5-bromo-3-tert-butyl-2-hydroxybenzaldehyde

Standard CAS: 153759-58-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
153759-58-1
Multi CAS
No
Molecular Formula
C11H13BrO2
Molecular Weight
257.120000
Exact Mass
256.009890
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C=O)Br
InChI
InChI=1S/C11H13BrO2/c1-11(2,3)9-5-8(12)4-7(6-13)10(9)14/h4-6,14H,1-3H3
InChIKey
DTEMRMZXDSDCPQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.89
TPSA
37.3

LogP / Solubility

WLOGP
3.26
MLOGP
2.88
XLogP3
3.9
Consensus LogP
3.35
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-1.97

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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