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CAS 3463-33-0 1-(2-Chlorophenyl)prop-2-yn-1-one molecular structure lightbox
CAS RN: 3463-33-0

1-(2-Chlorophenyl)prop-2-yn-1-one

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3 package records2 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250813 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251208 100mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251003 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS3463-33-0
  • Purity/Analytical Methods: >99.0%
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3463-33-0 / 1-(2-chlorophenyl)prop-2-yn-1-one

Standard CAS: 3463-33-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3463-33-0
Multi CAS
No
Molecular Formula
C9H5CLO
Molecular Weight
164.590000
Exact Mass
164.002893
InChI
InChI=1S/C9H5ClO/c1-2-9(11)7-5-3-4-6-8(7)10/h1,3-6H
InChIKey
USSQLTLIWQNTQD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.62
TPSA
17.07

LogP / Solubility

WLOGP
2.16
MLOGP
1.89
XLogP3
2.6
Consensus LogP
2.22
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.19

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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