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CAS 220896-14-0 6-chloro-1H-pyrrolo[2,3-b]pyridin-2(3H)-one molecular structure lightbox
CAS RN: 220896-14-0

6-chloro-1H-pyrrolo[2,3-b]pyridin-2(3H)-one

  • Product code: SSC-106265
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 220896-14-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

220896-14-0 / 6-chloro-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

Standard CAS: 220896-14-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220896-14-0
Multi CAS
No
Molecular Formula
C7H5ClN2O
Molecular Weight
168.580000
Exact Mass
168.009041
SMILES
C1C2=C(NC1=O)N=C(C=C2)Cl
InChI
InChI=1S/C7H5ClN2O/c8-5-2-1-4-3-6(11)10-7(4)9-5/h1-2H,3H2,(H,9,10,11)
InChIKey
UCWFVLDDBLQHPM-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
41.58
TPSA
41.99

LogP / Solubility

WLOGP
1.23
MLOGP
1.08
XLogP3
1
Consensus LogP
1.1
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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