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CAS 889940-11-8 4-P-TOLYL-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 889940-11-8

4-P-TOLYL-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID

  • Product code: SSC-200738
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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 889940-11-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

889940-11-8 / 4-(4-methylphenyl)oxane-4-carboxylic acid

Standard CAS: 889940-11-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
889940-11-8
Multi CAS
No
Molecular Formula
C13H16O3
Molecular Weight
220.260000
Exact Mass
220.109944
InChI
InChI=1S/C13H16O3/c1-10-2-4-11(5-3-10)13(12(14)15)6-8-16-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
InChIKey
WKBWRKZYENMFQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.55
TPSA
46.53

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
1.9
Consensus LogP
1.97
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-2.55

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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