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CAS 1000340-20-4 3-BROMO-6-METHYL-5-NITRO-7-AZAINDOLE molecular structure lightbox
CAS RN: 1000340-20-4

3-BROMO-6-METHYL-5-NITRO-7-AZAINDOLE

  • Product code: SSC-000097
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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: ≥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 1000340-20-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1000340-20-4 / 3-bromo-6-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine

1000340-20-4 | 3-bromo-6-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine | 3-Bromo-6-methyl-5-nitro-7-azaindole

Standard CAS: 1000340-20-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000340-20-4
Multi CAS
Yes
Molecular Formula
C8H6BrN3O2
Molecular Weight
256.060000
Exact Mass
254.964340
SMILES
CC1=C(C=C2C(=CNC2=N1)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrN3O2/c1-4-7(12(13)14)2-5-6(9)3-10-8(5)11-4/h2-3H,1H3,(H,10,11)
InChIKey
OAVGDDMDWNKGOE-UHFFFAOYSA-N
Synonyms
1000340-20-4 3-bromo-6-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine 3-Bromo-6-methyl-5-nitro-7-azaindole 1H-Pyrrolo[2,3-b]pyridine, 3-bromo-6-methyl-5-nitro- DTXSID60646867

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.19
TPSA
71.82

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.2
Consensus LogP
2.33
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-2.48

Drug-likeness / Medicinal Chemistry

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

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