[1-(5-bromo-3-nitropyridin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 32524
• Molecular Formular: C10H12BrN3O3
• Molecular Mass: 302.12458
• Monoisotopic Mass: 301.00620326
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])N1CCC(C1)CO)Br
• Canonical SMILES: OCC1CCN(C1)c1ncc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C10H12BrN3O3/c11-8-3-9(14(16)17)10(12-4-8)13-2-1-7(5-13)6-15/h3-4,7,15H,1-2,5-6H2
• InChIKey: HDLFBYXQADTACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-bromo-3-nitropyridin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [1-(5-bromo-3-nitropyridin-2-yl)pyrrolidin-3-yl]methanol
• Synonyms: (1-(5-Bromo-3-nitropyridin-2-yl)pyrrolidin-3-yl)-methanol; (1-(5-Bromo-3-nitropyridin-2-yl)pyrrolidin-3-yl)methanol; (1-(5-Bromo-3-nitropyridin-2-yl)pyrrolidin-3-yl)methanol

Database IDs

• CAS Number: 1138444-02-6
• MDL Number: MFCD11857670
• PubChem SID: 160995831
• PubChem CID: 46736768

CALCULATED PROPERTIES

• Acid pKa: 15.428474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5424588
• LogD (pH = 7.4): 1.54246
• Log P: 1.54246
• Molar Refractivity: 66.429 cm^3
• Polarizability: 24.594019 Å^3
• Polar Surface Area: 79.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12BrN3O3

DETAILS

Sigma Aldrich - ADE000533

Other Notes
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Legal Information
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