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CAS 77554-89-3 2-ISOPROPYLTETRAHYDRO-2H-PYRAN-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 77554-89-3

2-ISOPROPYLTETRAHYDRO-2H-PYRAN-4-CARBOXYLIC ACID

  • Product code: SSC-187119
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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 77554-89-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

77554-89-3 / 2-propan-2-yloxane-4-carboxylic acid

Standard CAS: 77554-89-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
77554-89-3
Multi CAS
No
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
InChI
InChI=1S/C9H16O3/c1-6(2)8-5-7(9(10)11)3-4-12-8/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKey
OANZNLSVCHRGLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.94
TPSA
46.53

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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