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CAS 377731-29-8 5-TERT-BUTYL-ISOPHTHALIC ACID MONOMETHYL ESTER molecular structure lightbox
CAS RN: 377731-29-8

5-TERT-BUTYL-ISOPHTHALIC ACID MONOMETHYL ESTER

  • Product code: SSC-145206
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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: 0.25g
  • 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 377731-29-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

377731-29-8 / 3-tert-butyl-5-methoxycarbonylbenzoic acid

Standard CAS: 377731-29-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
377731-29-8
Multi CAS
No
Molecular Formula
C13H16O4
Molecular Weight
236.260000
Exact Mass
236.104859
InChI
InChI=1S/C13H16O4/c1-13(2,3)10-6-8(11(14)15)5-9(7-10)12(16)17-4/h5-7H,1-4H3,(H,14,15)
InChIKey
KUPYAQNSGMRTJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.44
TPSA
63.6

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
3.5
Consensus LogP
2.72
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.41

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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