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CAS 1032815-08-9 1H-Pyrrolo[2,3-b]pyridine, 4-chloro-5-(1,3-dioxolan-2-yl)-1-(phenylsulfonyl)- molecular structure lightbox
CAS RN: 1032815-08-9

1H-Pyrrolo[2,3-b]pyridine, 4-chloro-5-(1,3-dioxolan-2-yl)-1-(phenylsulfonyl)-

  • Product code: SSC-004731
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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: 1g
  • Available purity: ＞97%
  • 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 1032815-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1032815-08-9 / 1-(benzenesulfonyl)-4-chloro-5-(1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine

1H-Pyrrolo[2,3-b]pyridine, 4-chloro-5-(1,3-dioxolan-2-yl)-1-(phenylsulfonyl)- | 4-Chloro-5-(1,3-dioxolan-2-yl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine | MFCD15529471

Standard CAS: 1032815-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1032815-08-9
Multi CAS
No
Molecular Formula
C16H13ClN2O4S
Molecular Weight
364.800000
Exact Mass
364.028456
SMILES
C1COC(O1)C2=CN=C3C(=C2Cl)C=CN3S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C16H13ClN2O4S/c17-14-12-6-7-19(24(20,21)11-4-2-1-3-5-11)15(12)18-10-13(14)16-22-8-9-23-16/h1-7,10,16H,8-9H2
InChIKey
HJVQOLRMZIJZON-UHFFFAOYSA-N
Synonyms
1H-Pyrrolo[2,3-b]pyridine, 4-chloro-5-(1,3-dioxolan-2-yl)-1-(phenylsulfonyl)- 4-Chloro-5-(1,3-dioxolan-2-yl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine MFCD15529471 1-(benzenesulfonyl)-4-chloro-5-(1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine 4-Chloro-5-(1,3-dioxolan-2-yl)-1-(phenylsulfonyl)pyrrolo[2,3-b]pyridine

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
88.41
TPSA
70.42

LogP / Solubility

WLOGP
2.97
MLOGP
2.64
XLogP3
2.5
Consensus LogP
2.7
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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