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CAS 1167055-55-1 4-broMo-1H-indazole-3-carbonitrile molecular structure lightbox
CAS RN: 1167055-55-1

4-broMo-1H-indazole-3-carbonitrile

  • Product code: SSC-016639
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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 1167055-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1167055-55-1 / 4-bromo-1H-indazole-3-carbonitrile

4-Bromo-1H-indazole-3-carbonitrile | 1H-Indazole-3-carbonitrile, 4-bromo- | MFCD11845593

Standard CAS: 1167055-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1167055-55-1
Multi CAS
No
Molecular Formula
C8H4BrN3
Molecular Weight
222.040000
Exact Mass
220.958860
SMILES
C1=CC2=C(C(=C1)Br)C(=NN2)C#N
InChI
InChI=1S/C8H4BrN3/c9-5-2-1-3-6-8(5)7(4-10)12-11-6/h1-3H,(H,11,12)
InChIKey
MWSBWMOOELBNBT-UHFFFAOYSA-N
Synonyms
4-Bromo-1H-indazole-3-carbonitrile 1H-Indazole-3-carbonitrile, 4-bromo- MFCD11845593 4-BROMO-3-CYANO-1H INDAZOLE SCHEMBL25206592

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.51
TPSA
52.47

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
2.3
Consensus LogP
2.15
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.51

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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