3-amino-2-methyl-5-nitrobenzamide

• ChemBase ID: 157356
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: Cc1c(cc(cc1N)[N+](=O)[O-])C(=O)N
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(c(c1)C(=O)N)C
• InChI: InChI=1S/C8H9N3O3/c1-4-6(8(10)12)2-5(11(13)14)3-7(4)9/h2-3H,9H2,1H3,(H2,10,12)
• InChIKey: RBLRQBGOUCRKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3572-44-9
• MDL Number: MFCD01679715
• Beilstein Number: 2114950
• PubChem SID: 162251493
• PubChem CID: 19141

CALCULATED PROPERTIES

• Acid pKa: 13.909469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4483494
• LogD (pH = 7.4): 0.44836566
• Log P: 0.44836575
• Molar Refractivity: 52.2027 cm^3
• Polarizability: 18.037169 Å^3
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XS3600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

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

DETAILS

Sigma Aldrich - 32731

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC