2-amino-5-methyl-3-nitrobenzoic acid

• ChemBase ID: 71380
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: C(=O)(c1c(c(cc(c1)C)[N+](=O)[O-])N)O
• Canonical SMILES: Cc1cc([N+](=O)[O-])c(c(c1)C(=O)O)N
• InChI: InChI=1S/C8H8N2O4/c1-4-2-5(8(11)12)7(9)6(3-4)10(13)14/h2-3H,9H2,1H3,(H,11,12)
• InChIKey: RRUISNJFUYWQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methyl-3-nitrobenzoic acid
• IUPAC Traditional name: 2-amino-5-methyl-3-nitrobenzoic acid
• Synonyms: 2-Amino-5-methyl-3-nitrobenzoic acid

Database IDs

• CAS Number: 5465-34-9
• MDL Number: MFCD00031128
• PubChem SID: 162036970
• PubChem CID: 231984

CALCULATED PROPERTIES

• Acid pKa: 4.2465005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2805272
• LogD (pH = 7.4): -0.4459761
• Log P: 2.5553083
• Molar Refractivity: 50.3805 cm^3
• Polarizability: 17.571522 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.215

Product Information

• Purity: 95%; 98%