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CAS 31268-79-8 4-tert-butyl-3-methylanisole molecular structure lightbox
CAS RN: 31268-79-8

4-tert-butyl-3-methylanisole

  • Product code: SSC-136550
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 31268-79-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shenzhen Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
1g ≥95% 5 In Stock Shenzhen Inquiry

31268-79-8 / 1-tert-butyl-4-methoxy-2-methylbenzene

Standard CAS: 31268-79-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31268-79-8
Multi CAS
Yes
Molecular Formula
C12H18O
Molecular Weight
178.270000
Exact Mass
178.135765
InChI
InChI=1S/C12H18O/c1-9-8-10(13-5)6-7-11(9)12(2,3)4/h6-8H,1-5H3
InChIKey
ZNQXIHJPCUGNJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
56.43
TPSA
9.23

LogP / Solubility

WLOGP
3.3
MLOGP
2.9
XLogP3
3.8
Consensus LogP
3.33
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-1.46

Drug-likeness / Medicinal Chemistry

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

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