CAS
926921-80-4 Purity
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926921-80-4 Purity
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4-Bromo-5-methyl-1H-indazole, N1-BOC protected
CAS
926922-41-0
Catalog Number
ACM926922410
Category
Other Products
Molecular Weight
311.1775
Molecular Formula
C13H15BrN2O2
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Specification
Synonyms
tert-Butyl 4-bromo-5-methyl-1H-indazole-1-carboxylate, 4-Bromo-1-(tert-butoxycarbonyl)-5-methyl-1H-indazole
IUPAC Name
tert-butyl 4-bromo-5-methylindazole-1-carboxylate
Canonical SMILES
CC1=C(C2=C(C=C1)N(N=C2)C(=O)OC(C)(C)C)Br
InChI Key
GQRYROVGFBSASA-UHFFFAOYSA-N
Exact Mass
310.03200
H-Bond Acceptor
3
H-Bond Donor
0
What is the molecular formula of 4-Bromo-5-methyl-1H-indazole?
The molecular formula of 4-Bromo-5-methyl-1H-indazole is C13H15BrN2O2.
What is the molecular weight of 4-Bromo-5-methyl-1H-indazole?
The molecular weight of 4-Bromo-5-methyl-1H-indazole is 311.17 g/mol.
When was 4-Bromo-5-methyl-1H-indazole created and modified in PubChem?
4-Bromo-5-methyl-1H-indazole was created on 2011-10-30 and modified on 2023-12-30 in PubChem.
What is the IUPAC name of 4-Bromo-5-methyl-1H-indazole?
The IUPAC name of 4-Bromo-5-methyl-1H-indazole is tert-butyl 4-bromo-5-methylindazole-1-carboxylate.
What is the InChIKey of 4-Bromo-5-methyl-1H-indazole?
The InChIKey of 4-Bromo-5-methyl-1H-indazole is GQRYROVGFBSASA-UHFFFAOYSA-N.
How many hydrogen bond acceptors does 4-Bromo-5-methyl-1H-indazole have?
4-Bromo-5-methyl-1H-indazole has 3 hydrogen bond acceptors.
What is the topological polar surface area of 4-Bromo-5-methyl-1H-indazole?
The topological polar surface area of 4-Bromo-5-methyl-1H-indazole is 44.1 Å^2.
Does 4-Bromo-5-methyl-1H-indazole have any defined atom stereocenter count?
No, 4-Bromo-5-methyl-1H-indazole does not have any defined atom stereocenter count.
What is the formal charge of 4-Bromo-5-methyl-1H-indazole?
The formal charge of 4-Bromo-5-methyl-1H-indazole is 0.
Is 4-Bromo-5-methyl-1H-indazole considered as a canonicalized compound?
Yes, 4-Bromo-5-methyl-1H-indazole is considered as a canonicalized compound in PubChem.
Upstream Synthesis Route 1
- 926922-40-9
- 24424-99-5
- 926922-41-0
Reference: [1]Patent: WO2007/21937,2007,A2 .Location in patent: Page/Page column 43
Downstream Synthesis Route 1
- 926922-15-8
- 926922-41-0
- 926922-42-1
Reference: [1]Location in patent: scheme or table
Wang, Yihan; Shakespeare, William C.; Huang, Wei-Sheng; Sundaramoorthi, Raji; Lentini, Scott; Das, Sasmita; Liu, Shuangying; Banda, Geeta; Wen, David; Zhu, Xiaotian; Xu, Qihong; Keats, Jeffrey; Wang, Frank; Wardwell, Scott; Ning, Yaoyu; Snodgrass, Joseph T.; Broudy, Mark I.; Russian, Karin; Dalgarno, David; Clackson, Tim; Sawyer, Tomi K.
[Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 17, p. 4907 - 4912]
* For details of the synthesis route, please refer to the original source to ensure accuracy.
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