4-[(3-hydroxypropyl)amino]-3-nitrophenol

• ChemBase ID: 287040
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: Oc1ccc(NCCCO)c([N+](=O)[O-])c1
• Canonical SMILES: OCCCNc1ccc(cc1[N+](=O)[O-])O
• InChI: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2
• InChIKey: VTXBLQLZQLHDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-hydroxypropyl)amino]-3-nitrophenol
• IUPAC Traditional name: 4-[(3-hydroxypropyl)amino]-3-nitrophenol
• Synonyms: 4-[(3-Hydroxypropyl)amino]-3-nitrophenol

Database IDs

• CAS Number: 92952-81-3
• MDL Number: MFCD07368637
• PubChem SID: 180672571
• PubChem CID: 5463795

CALCULATED PROPERTIES

• Acid pKa: 8.856319
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1020607
• LogD (pH = 7.4): 1.0874616
• Log P: 1.1023005
• Molar Refractivity: 55.7109 cm^3
• Polarizability: 20.172943 Å^3
• Polar Surface Area: 95.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%