1-(3-nitropyridin-2-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 39838
• Molecular Formular: C10H11N3O4
• Molecular Mass: 237.21204
• Monoisotopic Mass: 237.07495585
• SMILES: c1cnc(c(c1)[N+](=O)[O-])N1C(CCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCN1c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O4/c14-10(15)8-4-2-6-12(8)9-7(13(16)17)3-1-5-11-9/h1,3,5,8H,2,4,6H2,(H,14,15)
• InChIKey: RQFITJCVQDONTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitropyridin-2-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3-nitropyridin-2-yl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(3-Nitro-2-pyridinyl)-2-pyrrolidine-carboxylic acid; 1-(3-Nitropyridin-2-yl)pyrrolidine-2-carboxylic acid; 1-(3-nitro-2-pyridinyl)-2-pyrrolidinecarboxylic acid

Database IDs

• CAS Number: 36976-98-4
• MDL Number: MFCD04124188
• PubChem SID: 161003145
• PubChem CID: 2766183

CALCULATED PROPERTIES

• Acid pKa: 3.1167898
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.00363
• LogD (pH = 7.4): -1.9851211
• Log P: 1.0474718
• Molar Refractivity: 59.3388 cm^3
• Polarizability: 21.58987 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

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

Product Information

• Purity: >95%