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CAS 69725-01-5 Phthalic Acid 8-Methylnonyl Ester molecular structure lightbox
CAS RN: 69725-01-5

Phthalic Acid 8-Methylnonyl Ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS69725-01-5
  • Purity/Analytical Methods: >99.0%
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69725-01-5 / 2-(8-methylnonoxycarbonyl)benzoic acid

Standard CAS: 69725-01-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69725-01-5
Multi CAS
Yes
Molecular Formula
C18H26O4
Molecular Weight
306.400000
Exact Mass
306.183109
InChI
InChI=1S/C18H26O4/c1-14(2)10-6-4-3-5-9-13-22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,19,20)
InChIKey
ZICLWBMRDQUIDO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.22
TPSA
63.6

LogP / Solubility

WLOGP
4.54
MLOGP
4.01
XLogP3
6.1
Consensus LogP
4.88
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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