5-amino-2-methyl-3-nitrobenzamide

• ChemBase ID: 157357
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: Cc1c(cc(cc1[N+](=O)[O-])N)C(=O)N
• Canonical SMILES: Nc1cc([N+](=O)[O-])c(c(c1)C(=O)N)C
• InChI: InChI=1S/C8H9N3O3/c1-4-6(8(10)12)2-5(9)3-7(4)11(13)14/h2-3H,9H2,1H3,(H2,10,12)
• InChIKey: OGXBENHORDOZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methyl-3-nitrobenzamide
• IUPAC Traditional name: 5-amino-2-methyl-3-nitrobenzamide
• Synonyms: 5-ANOT; 5-Amino-2-methyl-3-nitrobenzamide; 5-氨基-2-甲基-3-硝基苯甲酰胺

Database IDs

• CAS Number: 90223-31-7
• MDL Number: MFCD09036361
• PubChem SID: 162251494
• PubChem CID: 176501

CALCULATED PROPERTIES

• Acid pKa: 13.955509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4482814
• LogD (pH = 7.4): 0.4483648
• Log P: 0.44836575
• Molar Refractivity: 52.2027 cm^3
• Polarizability: 18.038008 Å^3
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C8H9N3O3

DETAILS

Sigma Aldrich - 32733

Legal Information
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