5-nitro-2-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 22133
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c1(ccc(cc1C(=O)O)[N+](=O)[O-])N1CCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O4/c14-11(15)9-7-8(13(16)17)3-4-10(9)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: RQSZZLSHECUEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-nitro-2-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 5-Nitro-2-pyrrolidin-1-ylbenzoic acid; 5-Nitro-2-(1-pyrrolidinyl)benzenecarboxylic acid; 5-nitro-2-(pyrrolidin-1-yl)benzoic acid

Database IDs

• CAS Number: 19555-48-7
• MDL Number: MFCD01764471
• PubChem SID: 160985440
• PubChem CID: 2725754

CALCULATED PROPERTIES

• Acid pKa: 4.099466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4664309
• LogD (pH = 7.4): -1.1356021
• Log P: 2.0846543
• Molar Refractivity: 61.6043 cm^3
• Polarizability: 22.390682 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220°C; 230 - 233 °C
• Hydrophobicity(logP): 2.924

Safety Information

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

Product Information

• Purity: > 95%; 95%