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CAS 62871-12-9 5-chloro-2-ethoxybenzoic acid molecular structure lightbox
CAS RN: 62871-12-9

5-chloro-2-ethoxybenzoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250926 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINC913445
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62871-12-9 / 5-chloro-2-ethoxybenzoic acid

Standard CAS: 62871-12-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62871-12-9
Multi CAS
Yes
Molecular Formula
C9H9CLO3
Molecular Weight
200.620000
Exact Mass
200.024022
InChI
InChI=1S/C9H9ClO3/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
IVXINMFQXFEZGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.58
TPSA
46.53

LogP / Solubility

WLOGP
2.44
MLOGP
2.14
XLogP3
2.3
Consensus LogP
2.29
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
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)
-2.21

Drug-likeness / Medicinal Chemistry

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

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