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CAS 206052-01-9 2-(2-PROPYNYLOXY)-BENZENEHEXANOIC ACID molecular structure lightbox
CAS RN: 206052-01-9

2-(2-PROPYNYLOXY)-BENZENEHEXANOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250311 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS206052-01-9
  • Purity/Analytical Methods: >99.0%
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206052-01-9 / 6-(2-prop-2-ynoxyphenyl)hexanoic acid

Standard CAS: 206052-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206052-01-9
Multi CAS
No
Molecular Formula
C15H18O3
Molecular Weight
246.300000
Exact Mass
246.125594
SMILES
C#CCOC1=CC=CC=C1CCCCCC(=O)O
InChI
InChI=1S/C15H18O3/c1-2-12-18-14-10-7-6-9-13(14)8-4-3-5-11-15(16)17/h1,6-7,9-10H,3-5,8,11-12H2,(H,16,17)
InChIKey
CUNYTKVXYZYERK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.58
TPSA
46.53

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
3.2
Consensus LogP
2.88
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.62
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)
-2.17

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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