1-amino-3-(4-nitrophenoxy)propan-2-ol

• ChemBase ID: 263831
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: [N+](=O)(c1ccc(OCC(O)CN)cc1)[O-]
• Canonical SMILES: NCC(COc1ccc(cc1)[N+](=O)[O-])O
• InChI: InChI=1S/C9H12N2O4/c10-5-8(12)6-15-9-3-1-7(2-4-9)11(13)14/h1-4,8,12H,5-6,10H2
• InChIKey: KPZYZMIPQWYOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-nitrophenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(4-nitrophenoxy)propan-2-ol
• Synonyms: 1-amino-3-(4-nitrophenoxy)propan-2-ol

Database IDs

• MDL Number: MFCD00526452
• PubChem SID: 164319741
• PubChem CID: 16785242

CALCULATED PROPERTIES

• Acid pKa: 14.095948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.639221
• LogD (pH = 7.4): -1.5646304
• Log P: 0.32823998
• Molar Refractivity: 53.7582 cm^3
• Polarizability: 20.601551 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.48

Product Information

• Purity: 95%