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CAS 15512-06-8 3,6-DI-TERT-BUTYL-BENZENE-1,2-DIOL molecular structure lightbox
CAS RN: 15512-06-8

3,6-DI-TERT-BUTYL-BENZENE-1,2-DIOL

  • Product code: SSC-064436
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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 15512-06-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

15512-06-8 / 3,6-ditert-butylbenzene-1,2-diol

Standard CAS: 15512-06-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15512-06-8
Multi CAS
No
Molecular Formula
C14H22O2
Molecular Weight
222.320000
Exact Mass
222.161980
SMILES
CC(C)(C)C1=C(C(=C(C=C1)C(C)(C)C)O)O
InChI
InChI=1S/C14H22O2/c1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15/h7-8,15-16H,1-6H3
InChIKey
WJSNKPPMBBTUKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.17
TPSA
40.46

LogP / Solubility

WLOGP
3.69
MLOGP
3.25
XLogP3
4.6
Consensus LogP
3.85
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
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)
-1.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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