2-nitro-5-(piperidin-1-yl)phenol

• ChemBase ID: 78950
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: [N+](=O)(c1c(cc(cc1)N1CCCCC1)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1O)N1CCCCC1
• InChI: InChI=1S/C11H14N2O3/c14-11-8-9(4-5-10(11)13(15)16)12-6-2-1-3-7-12/h4-5,8,14H,1-3,6-7H2
• InChIKey: DDKAQSBPHIORAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(piperidin-1-yl)phenol
• IUPAC Traditional name: 2-nitro-5-(piperidin-1-yl)phenol
• Synonyms: 2-nitro-5-piperidinophenol; 2-Nitro-5-(1-piperidinyl)phenol; 2-硝基-5-哌啶基苯酚

Database IDs

• CAS Number: 157831-75-9
• MDL Number: MFCD00052663
• PubChem SID: 162043713
• PubChem CID: 2774482

CALCULATED PROPERTIES

• Acid pKa: 6.8050585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.547262
• LogD (pH = 7.4): 1.8894778
• Log P: 2.5680747
• Molar Refractivity: 60.93 cm^3
• Polarizability: 22.446098 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%