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CAS 40228-90-8 7-PHENYLHEPTANOIC ACID molecular structure lightbox
CAS RN: 40228-90-8

7-PHENYLHEPTANOIC ACID

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3 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250921 1g In stock Shanghai Inquiry
Batchno.20260311 5g Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251103 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS40228-90-8
  • Purity/Analytical Methods: >99.0%
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40228-90-8 / 7-phenylheptanoic acid

Standard CAS: 40228-90-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
40228-90-8
Multi CAS
Yes
Molecular Formula
C13H18O2
Molecular Weight
206.280000
Exact Mass
206.130680
InChI
InChI=1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)
InChIKey
ZVSXKFNTWOIGJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.87
TPSA
37.3

LogP / Solubility

WLOGP
3.26
MLOGP
2.87
XLogP3
3.6
Consensus LogP
3.24
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.55
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)
-1.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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