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CAS 5037-04-7 (2-CHLORO-4-NITROPHENOXY)ACETIC ACID molecular structure lightbox
CAS RN: 5037-04-7

(2-CHLORO-4-NITROPHENOXY)ACETIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260226 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS5037-04-7
  • Purity/Analytical Methods: >99.0%
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5037-04-7 / 2-(2-chloro-4-nitrophenoxy)acetic acid

Standard CAS: 5037-04-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5037-04-7
Multi CAS
Yes
Molecular Formula
C8H6CLNO5
Molecular Weight
231.590000
Exact Mass
230.993450
InChI
InChI=1S/C8H6ClNO5/c9-6-3-5(10(13)14)1-2-7(6)15-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
FYZKTYNLLVGHSM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.24
TPSA
89.67

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
2
Consensus LogP
1.74
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92

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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