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CAS 685513-98-8 1H-Pyrrolo[2,3-b]pyridin-5-ol, 4-chloro-1-[tris(1-methylethyl)silyl]- molecular structure lightbox
CAS RN: 685513-98-8

1H-Pyrrolo[2,3-b]pyridin-5-ol, 4-chloro-1-[tris(1-methylethyl)silyl]-

  • Product code: SSC-178285
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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 685513-98-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

685513-98-8 / 4-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-ol

Standard CAS: 685513-98-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
685513-98-8
Multi CAS
Yes
Molecular Formula
C16H25CLN2OSI
Molecular Weight
324.920000
Exact Mass
324.142468
InChI
InChI=1S/C16H25ClN2OSi/c1-10(2)21(11(3)4,12(5)6)19-8-7-13-15(17)14(20)9-18-16(13)19/h7-12,20H,1-6H3
InChIKey
WNUYIDXKEKKCTI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.85
TPSA
38.05

LogP / Solubility

WLOGP
5.42
MLOGP
4.78
XLogP3
5.42
Consensus LogP
5.21
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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