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CAS 16225-26-6 3,5-Di-tert-butylbenzoic Acid molecular structure lightbox
CAS RN: 16225-26-6

3,5-Di-tert-butylbenzoic Acid

  • Product code: SSC-069807
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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: ≥98%
  • 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 16225-26-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 2 In Stock Shanghai Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry
10g ≥98% 0 Out of Stock Hong Kong Inquiry
25g ≥98% 0 Out of Stock Hong Kong Inquiry

16225-26-6 / 3,5-ditert-butylbenzoic acid

Standard CAS: 16225-26-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16225-26-6
Multi CAS
No
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
SMILES
CC(C)(C)C1=CC(=CC(=C1)C(=O)O)C(C)(C)C
InChI
InChI=1S/C15H22O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h7-9H,1-6H3,(H,16,17)
InChIKey
NCTSLPBQVXUAHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
70.8
TPSA
37.3

LogP / Solubility

WLOGP
3.98
MLOGP
3.51
XLogP3
4.8
Consensus LogP
4.1
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (91.1%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (91.1%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (91.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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