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CAS 14236-13-6 4-tert-butylphthalic acid molecular structure lightbox
CAS RN: 14236-13-6

4-tert-butylphthalic acid

  • Product code: SSC-053222
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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: 5g
  • 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 14236-13-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

14236-13-6 / 4-tert-butylphthalic acid

Standard CAS: 14236-13-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14236-13-6
Multi CAS
No
Molecular Formula
C12H14O4
Molecular Weight
222.240000
Exact Mass
222.089209
SMILES
CC(C)(C)C1=CC(=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C12H14O4/c1-12(2,3)7-4-5-8(10(13)14)9(6-7)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKey
OZHQCWZLIYAJBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.06
TPSA
74.6

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.6
Consensus LogP
2.36
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.39

Drug-likeness / Medicinal Chemistry

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

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