2-[1,2-diamino-2-(2-hydroxyphenyl)ethyl]phenol

• ChemBase ID: 799680
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: C(C(N)c1c(cccc1)O)(N)c1c(cccc1)O
• Canonical SMILES: NC(C(c1ccccc1O)N)c1ccccc1O
• InChI: InChI=1S/C14H16N2O2/c15-13(9-5-1-3-7-11(9)17)14(16)10-6-2-4-8-12(10)18/h1-8,13-14,17-18H,15-16H2
• InChIKey: MRNPLGLZBUDMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1,2-diamino-2-(2-hydroxyphenyl)ethyl]phenol
• IUPAC Traditional name: 2-[1,2-diamino-2-(2-hydroxyphenyl)ethyl]phenol
• Synonyms: 2,2'-(1,2-diaminoethane-1,2-diyl)diphenol

Database IDs

• CAS Number: 51208-45-8

CALCULATED PROPERTIES

• Acid pKa: 8.11227
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.5303495
• LogD (pH = 7.4): -0.09168121
• Log P: 0.34956336
• Molar Refractivity: 70.396 cm^3
• Polarizability: 27.866755 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%