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CAS 60706-07-2 4-CHLORO-7-METHOXY ISATIN molecular structure lightbox
CAS RN: 60706-07-2

4-CHLORO-7-METHOXY ISATIN

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260616 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS60706-07-2
  • Purity/Analytical Methods: >99.0%
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60706-07-2 / 4-chloro-7-methoxy-1H-indole-2,3-dione

Standard CAS: 60706-07-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
60706-07-2
Multi CAS
No
Molecular Formula
C9H6CLNO3
Molecular Weight
211.600000
Exact Mass
211.003621
InChI
InChI=1S/C9H6ClNO3/c1-14-5-3-2-4(10)6-7(5)11-9(13)8(6)12/h2-3H,1H3,(H,11,12,13)
InChIKey
VZPMNHWRRJFLFO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.96
TPSA
55.4

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.3
Consensus LogP
1.36
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.96

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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