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CAS 7396-28-3 3-(3-CHLOROPHENYL)PROP-2-YNOIC ACID molecular structure lightbox
CAS RN: 7396-28-3

3-(3-CHLOROPHENYL)PROP-2-YNOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260116 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS7396-28-3
  • Purity/Analytical Methods: >99.0%
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7396-28-3 / 3-(3-chlorophenyl)prop-2-ynoic acid

Standard CAS: 7396-28-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
7396-28-3
Multi CAS
No
Molecular Formula
C9H5CLO2
Molecular Weight
180.590000
Exact Mass
179.997807
InChI
InChI=1S/C9H5ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,(H,11,12)
InChIKey
FRTZPNZKFMZQDR-UHFFFAOYSA-N

Physical Properties

Melting Point
144.3-145.1 °C
Physical Description
Solid; [HSDB]
Appearance
CRYSTALS FROM ACETIC ACID & BENZENE-PETROLEUM ETHER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.97
TPSA
37.3

LogP / Solubility

WLOGP
1.78
MLOGP
1.56
XLogP3
2.7
Consensus LogP
2.01
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-2.56

Drug-likeness / Medicinal Chemistry

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

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