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CAS 40874-54-2 5-TERT-BUTYL-2-METHYL-BENZOXAZOLE molecular structure lightbox
CAS RN: 40874-54-2

5-TERT-BUTYL-2-METHYL-BENZOXAZOLE

  • Product code: SSC-149259
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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, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 40874-54-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
0.1g ≥95% 3 In Stock Hong Kong Inquiry
0.25g ≥95% 3 In Stock Shanghai Inquiry
5g ≥95% 2 In Stock Shenzhen Inquiry

40874-54-2 / 5-tert-butyl-2-methyl-1,3-benzoxazole

Standard CAS: 40874-54-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40874-54-2
Multi CAS
No
Molecular Formula
C12H15NO
Molecular Weight
189.250000
Exact Mass
189.115364
InChI
InChI=1S/C12H15NO/c1-8-13-10-7-9(12(2,3)4)5-6-11(10)14-8/h5-7H,1-4H3
InChIKey
MMUQIBNMAXABSM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
57.45
TPSA
26.03

LogP / Solubility

WLOGP
3.43
MLOGP
3.02
XLogP3
3.8
Consensus LogP
3.42
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44

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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