2-amino-6-(4-phenylpiperazine-1-carbonyl)phenol

• ChemBase ID: 797636
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: C(=O)(N1CCN(CC1)c1ccccc1)c1c(c(ccc1)N)O
• Canonical SMILES: O=C(c1cccc(c1O)N)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H19N3O2/c18-15-8-4-7-14(16(15)21)17(22)20-11-9-19(10-12-20)13-5-2-1-3-6-13/h1-8,21H,9-12,18H2
• InChIKey: NAIBUYFTIYYWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-phenylpiperazine-1-carbonyl)phenol
• IUPAC Traditional name: 2-amino-6-(4-phenylpiperazine-1-carbonyl)phenol
• Synonyms: (3-AMino-2-hydroxyphenyl)(4-phenylpiperazin-1-yl)Methanone

Database IDs

• CAS Number: 473734-14-4

CALCULATED PROPERTIES

• Acid pKa: 9.019386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5189102
• LogD (pH = 7.4): 2.5165648
• Log P: 2.5269868
• Molar Refractivity: 88.1597 cm^3
• Polarizability: 32.27945 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%