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CAS 1402666-33-4 4-chloro-5H-pyrrolo[3,4-b]pyridin-7(6H)-one molecular structure lightbox
CAS RN: 1402666-33-4

4-chloro-5H-pyrrolo[3,4-b]pyridin-7(6H)-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260202 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1402666-33-4
  • Purity/Analytical Methods: >99.0%
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1402666-33-4 / 4-chloro-5,6-dihydropyrrolo[3,4-b]pyridin-7-one

Standard CAS: 1402666-33-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1402666-33-4
Multi CAS
No
Molecular Formula
C7H5ClN2O
Molecular Weight
168.580000
Exact Mass
168.009041
SMILES
C1C2=C(C=CN=C2C(=O)N1)Cl
InChI
InChI=1S/C7H5ClN2O/c8-5-1-2-9-6-4(5)3-10-7(6)11/h1-2H,3H2,(H,10,11)
InChIKey
HFMIDEZZRMURRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.42
TPSA
41.99

LogP / Solubility

WLOGP
0.98
MLOGP
0.86
XLogP3
0.7
Consensus LogP
0.85
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-3.05

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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