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

• ChemBase ID: 140299
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1ccc(c(c1)[C@H]([C@@H](c1ccccc1O)N)N)O
• Canonical SMILES: N[C@@H]([C@@H](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/t13-,14-/m1/s1
• InChIKey: MRNPLGLZBUDMRE-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2R)-1,2-diamino-2-(2-hydroxyphenyl)ethyl]phenol
• IUPAC Traditional name: 2-[(1R,2R)-1,2-diamino-2-(2-hydroxyphenyl)ethyl]phenol
• Synonyms: (1R,2R)-1,2-Bis(2-hydroxyphenyl)-1,2-ethanediamine; (1R,2R)-1,2-Bis(2-hydroxyphenyl)ethylenediamine; (1R,2R)-1,2-双(2-羟苯基)-1,2-乙二胺; (1R,2R)-1,2-双(2-羟苯基)乙二胺

Database IDs

• CAS Number: 870991-70-1
• MDL Number: MFCD09751760
• PubChem SID: 24885846; 162234543
• PubChem CID: 16218403

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

Physical Property

• Melting Point: 157-163 °C
• Optical Rotation: [α]22/D +62°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H16N2O2

DETAILS

Sigma Aldrich - 685860

Packaging
1 g in glass bottle
100 mg in glass bottle