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CAS 732248-80-5 2-(2-CHLORO-ALLYL)-BENZOIC ACID molecular structure lightbox
CAS RN: 732248-80-5

2-(2-CHLORO-ALLYL)-BENZOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250423 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS732248-80-5
  • Purity/Analytical Methods: >99.0%
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732248-80-5 / 2-(2-chloroprop-2-enyl)benzoic acid

Standard CAS: 732248-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
732248-80-5
Multi CAS
No
Molecular Formula
C10H9CLO2
Molecular Weight
196.630000
Exact Mass
196.029107
InChI
InChI=1S/C10H9ClO2/c1-7(11)6-8-4-2-3-5-9(8)10(12)13/h2-5H,1,6H2,(H,12,13)
InChIKey
VNIUVKHWLVUEPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.1
TPSA
37.3

LogP / Solubility

WLOGP
2.68
MLOGP
2.36
XLogP3
3.6
Consensus LogP
2.88
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-2.02

Drug-likeness / Medicinal Chemistry

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

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