2-Nitroimidazole

• CAS: 527-73-1
• Catalog Number: ACM527731-2
• Category: Main Products
• Molecular Weight: 113.07
• Molecular Formula: C3H3N3O2
• Synonyms: 2-Nitro-imidazo
• IUPAC Name: 2-nitro-1H-imidazole
• InChI: InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)
• InChI Key: YZEUHQHUFTYLPH-UHFFFAOYSA-N
• Boiling Point: 287 °C (dec.)-lit.
• Melting Point: 287 °C (dec.)-lit.
• Appearance: Dark yellow powder
• Complexity: 99.2
• CompoundIs Canonicalized: Yes
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Deprecated CAS: 116421-32-0, 151223-78-8
• EC Number: 208-425-5
• Exact Mass: 113.022526347g/mol
• Formal Charge: 0
• Heavy Atom Count: 8
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 1
• Isotope Atom Count: 0
• LogP: 0.15 (LogP)
• Monoisotopic Mass: 113.022526347g/mol
• NSC Number: 105831
• Rotatable Bond Count: 0
• Topological Polar Surface Area: 74.5Ų
• Undefined Atom Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• UNII: K8E96XL55D
• XLogP3: 0.1

Custom Q&A

What is the molecular formula of 2-Nitroimidazole?

The molecular formula of 2-Nitroimidazole is C3H3N3O2.

What are the synonyms of 2-Nitroimidazole?

The synonyms of 2-Nitroimidazole are Azomycin, 2-NITRO-1H-IMIDAZOLE, and nitroimidazole.

What is the molecular weight of 2-Nitroimidazole?

The molecular weight of 2-Nitroimidazole is 113.08 g/mol.

What is the role of 2-Nitroimidazole?

2-Nitroimidazole has a role as an antitubercular agent.

Is 2-Nitroimidazole a natural product?

Yes, 2-Nitroimidazole is a natural product found in Pseudomonas fluorescens.

What is the IUPAC name of 2-Nitroimidazole?

The IUPAC name of 2-Nitroimidazole is 2-nitro-1H-imidazole.

What is the InChI of 2-Nitroimidazole?

The InChI of 2-Nitroimidazole is InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5).

What is the InChIKey of 2-Nitroimidazole?

The InChIKey of 2-Nitroimidazole is YZEUHQHUFTYLPH-UHFFFAOYSA-N.

What is the CAS number of 2-Nitroimidazole?

The CAS number of 2-Nitroimidazole is 527-73-1.

What is the XLogP3 value of 2-Nitroimidazole?

The XLogP3 value of 2-Nitroimidazole is 0.1.

Synthetic Use

Upstream Synthesis Route 1

• 42383-61-9

• 527-73-1

Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 17, p. 5102 - 5106

Upstream Synthesis Route 2

• 7720-39-0

• 527-73-1

Reference: [1]Organic Process Research and Development,2014,vol. 18,p. 886 - 890
[2]Organic Mass Spectrometry,1982,vol. 17,p. 299 - 303

Downstream Synthesis Route 1

• 527-73-1

• 7720-39-0

Reference: [1] RSC Advances, 2014, vol. 4, # 43, p. 22567 - 22574
[2] Patent: WO2018/160891, 2018, A1, . Location in patent: Page/Page column 497-498

Downstream Synthesis Route 2

• 527-73-1

• 7720-39-0
• 102998-00-5

Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, # 14, p. 4308 - 4314

Downstream Synthesis Route 3

• 2508-01-2
• 527-73-1

• 131504-99-9

Reference: [1]Suto, Mark J.; Stier, Michael A.; Werbel, Leslie M.
[Journal of Medicinal Chemistry, 1991, vol. 34, # 3, p. 1207 - 1209]

Downstream Synthesis Route 4

• 527-73-1
• 5455-98-1

• 93272-45-8

Reference: [1]Wang, Feng; Fan, Di; Qian, Jun; Zhang, Zhe; Zhu, Jianhua; Chen, Jian
[Medicinal Chemistry, 2015, vol. 11, # 7, p. 649 - 655]
[2]Ahmed; Stratford; Jenkins
[Arzneimittel-Forschung/Drug Research, 1985, vol. 35, # 12, p. 1763 - 1768]
[3]Current Patent Assignee: BRACCO SPA - US2005/74402, 2005, A1
Location in patent: Page/Page column 6
[4]Current Patent Assignee: BRACCO SPA - US5608110, 1997, A

* For details of the synthesis route, please refer to the original source to ensure accuracy.