N-(5-nitro-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 110578
• Molecular Formular: C5H5N3O3S
• Molecular Mass: 187.1765
• Monoisotopic Mass: 187.00516204
• SMILES: CC(=O)Nc1ncc(s1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1ncc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C5H5N3O3S/c1-3(9)7-5-6-2-4(12-5)8(10)11/h2H,1H3,(H,6,7,9)
• InChIKey: UJRRDDHEMZLWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-nitro-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-acetamido-5-nitrothiazole
• Synonyms: Nithiamide; 2-ACETAMINO-5-NITROTHIAZOLE; N-(5-Nitro-2-thiazolyl)acetamide; 2-Acetamido-5-nitrothiazole; 醋胺硝唑; 2-乙酰胺基-5-硝基噻唑; 2-乙酸胺基-5-硝基噻唑

Database IDs

• CAS Number: 140-40-9
• EC Number: 205-414-7
• MDL Number: MFCD00022438
• Beilstein Number: 167361
• Merck Index: 14410
• PubChem SID: 24860678; 162088953
• PubChem CID: 8798

CALCULATED PROPERTIES

• Acid pKa: 10.469186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6599747
• LogD (pH = 7.4): 0.6596274
• Log P: 0.6599791
• Molar Refractivity: 41.0831 cm^3
• Polarizability: 15.19653 Å^3
• Polar Surface Area: 85.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 263°C dec.

Safety Information

• RTECS: XJ1570000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Target: Others

Product Information

• Purity: 98%
• Grade: VETRANAL™, analytical standard
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C5H5N3O3S

DETAILS

MP Biomedicals - 05215593

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 33978

Legal Information
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