3-[(5-nitropyridin-2-yl)amino]propan-1-ol hydrochloride

• ChemBase ID: 55269
• Molecular Formular: C8H12ClN3O3
• Molecular Mass: 233.65218
• Monoisotopic Mass: 233.05671894
• SMILES: [N+](=O)(c1cnc(NCCCO)cc1)[O-].Cl
• Canonical SMILES: OCCCNc1ccc(cn1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H11N3O3.ClH/c12-5-1-4-9-8-3-2-7(6-10-8)11(13)14;/h2-3,6,12H,1,4-5H2,(H,9,10);1H
• InChIKey: VGMDPJGUJBQVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-nitropyridin-2-yl)amino]propan-1-ol hydrochloride
• IUPAC Traditional name: 3-[(5-nitropyridin-2-yl)amino]propan-1-ol hydrochloride
• Synonyms: 3-[(5-Nitropyridin-2-yl)amino]propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD13857413
• PubChem SID: 162060032
• PubChem CID: 71299309

CALCULATED PROPERTIES

• Acid pKa: 15.932981
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13234395
• LogD (pH = 7.4): 0.1326471
• Log P: 0.13265096
• Molar Refractivity: 52.8908 cm^3
• Polarizability: 18.669132 Å^3
• Polar Surface Area: 90.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false