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

• ChemBase ID: 55271
• Molecular Formular: C8H12ClN3O3
• Molecular Mass: 233.65218
• Monoisotopic Mass: 233.05671894
• SMILES: [N+](=O)(c1c(nccc1)NCCCO)[O-].Cl
• Canonical SMILES: OCCCNc1ncccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H11N3O3.ClH/c12-6-2-5-10-8-7(11(13)14)3-1-4-9-8;/h1,3-4,12H,2,5-6H2,(H,9,10);1H
• InChIKey: JZKJKRSJOQDARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13857412
• PubChem SID: 162060034
• PubChem CID: 71299310

CALCULATED PROPERTIES

• Acid pKa: 15.549842
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7817945
• LogD (pH = 7.4): 0.78264016
• Log P: 0.78265095
• Molar Refractivity: 52.8908 cm^3
• Polarizability: 18.671522 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