3-nitro-4-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 22114
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])N1CCCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C11H12N2O4/c14-11(15)8-3-4-9(10(7-8)13(16)17)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: MKTQASLRSMDHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-nitro-4-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 3-Nitro-4-pyrrolidin-1-ylbenzoic acid; 3-Nitro-4-(pyrrolidin-1-yl)benzoic acid; 3-Nitro-4-pyrrolidin-1-yl-benzoic acid

Database IDs

• CAS Number: 40832-81-3
• MDL Number: MFCD02112810
• PubChem SID: 160985421
• PubChem CID: 3671930

CALCULATED PROPERTIES

• Acid pKa: 4.3434615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72824305
• LogD (pH = 7.4): -0.97547466
• Log P: 2.0846543
• Molar Refractivity: 61.6043 cm^3
• Polarizability: 22.39148 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251(dec.)°C; 259 - 261°C
• Hydrophobicity(logP): 2.924

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%