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CAS 3975-80-2 1,3,5-tri-tert-butyl-2-methoxybenzene molecular structure lightbox
CAS RN: 3975-80-2

1,3,5-tri-tert-butyl-2-methoxybenzene

  • Product code: SSC-147487
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 3975-80-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

3975-80-2 / 1,3,5-tritert-butyl-2-methoxybenzene

Standard CAS: 3975-80-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3975-80-2
Multi CAS
No
Molecular Formula
C19H32O
Molecular Weight
276.500000
Exact Mass
276.245316
InChI
InChI=1S/C19H32O/c1-17(2,3)13-11-14(18(4,5)6)16(20-10)15(12-13)19(7,8)9/h11-12H,1-10H3
InChIKey
WJLKFJCHFNSJQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
89.09
TPSA
9.23

LogP / Solubility

WLOGP
5.59
MLOGP
4.93
XLogP3
6.9
Consensus LogP
5.81
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble

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)
-0.44

Drug-likeness / Medicinal Chemistry

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

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