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CAS 1386986-10-2 3-chloro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid molecular structure lightbox
CAS RN: 1386986-10-2

3-chloro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251009 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1386986-10-2
  • Purity/Analytical Methods: >99.0%
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1386986-10-2 / 3-chloro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

Standard CAS: 1386986-10-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1386986-10-2
Multi CAS
No
Molecular Formula
C8H5ClN2O2
Molecular Weight
196.590000
Exact Mass
196.003955
SMILES
C1=CC(=NC2=C1C(=CN2)Cl)C(=O)O
InChI
InChI=1S/C8H5ClN2O2/c9-5-3-10-7-4(5)1-2-6(11-7)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
WBUIXFVZORUSNU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.06
TPSA
65.98

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
1.8
Consensus LogP
1.8
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

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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