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CAS 65322-85-2 3-(4-ISOBUTYL-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 65322-85-2

3-(4-ISOBUTYL-PHENYL)-PROPIONIC ACID

  • Product code: SSC-174979
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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: ＞97%
  • 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 65322-85-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

65322-85-2 / 3-[4-(2-methylpropyl)phenyl]propanoic acid

Standard CAS: 65322-85-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
65322-85-2
Multi CAS
No
Molecular Formula
C13H18O2
Molecular Weight
206.280000
Exact Mass
206.130680
InChI
InChI=1S/C13H18O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)
InChIKey
DYNVRFFVBZVRND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.94
TPSA
37.3

LogP / Solubility

WLOGP
2.9
MLOGP
2.55
XLogP3
3.3
Consensus LogP
2.92
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
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)
-1.92

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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