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CAS 1172068-36-8 1H-Pyrrolo[2,3-b]pyridin-3-aMine, 5-broMo-4-fluoro- molecular structure lightbox
CAS RN: 1172068-36-8

1H-Pyrrolo[2,3-b]pyridin-3-aMine, 5-broMo-4-fluoro-

  • Product code: SSC-017087
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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: 0.25g
  • 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 1172068-36-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1172068-36-8 / 5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-amine

5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-amine | 1H-Pyrrolo[2,3-b]pyridin-3-amine, 5-bromo-4-fluoro- | MFCD12024703

Standard CAS: 1172068-36-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1172068-36-8
Multi CAS
No
Molecular Formula
C7H5BrFN3
Molecular Weight
230.040000
Exact Mass
228.965090
SMILES
C1=C(C2=C(C(=CN=C2N1)Br)F)N
InChI
InChI=1S/C7H5BrFN3/c8-3-1-11-7-5(6(3)9)4(10)2-12-7/h1-2H,10H2,(H,11,12)
InChIKey
VZHJRYVFKSFRKL-UHFFFAOYSA-N
Synonyms
5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-amine 1H-Pyrrolo[2,3-b]pyridin-3-amine, 5-bromo-4-fluoro- MFCD12024703 SCHEMBL1468791 5-Bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-ylamine

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.16
TPSA
54.7

LogP / Solubility

WLOGP
2.05
MLOGP
1.8
XLogP3
1.4
Consensus LogP
1.75
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

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

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