4-amino-2-[(5-amino-2-hydroxyphenyl)methyl]phenol

• ChemBase ID: 797115
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C(c1c(ccc(c1)N)O)c1c(ccc(c1)N)O
• Canonical SMILES: Oc1ccc(cc1Cc1cc(N)ccc1O)N
• InChI: InChI=1S/C13H14N2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5,14-15H2
• InChIKey: HLIGKHFHQXRAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-[(5-amino-2-hydroxyphenyl)methyl]phenol
• IUPAC Traditional name: 4-amino-2-[(5-amino-2-hydroxyphenyl)methyl]phenol
• Synonyms: 2,2'-Methylenebis(4-aMinophenol)

Database IDs

• CAS Number: 27311-52-0

CALCULATED PROPERTIES

• Acid pKa: 4.937279
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.2835335
• LogD (pH = 7.4): 1.7587807
• Log P: 1.8000573
• Molar Refractivity: 69.1578 cm^3
• Polarizability: 25.171787 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%