4-[(1S,2S)-1,2-diamino-2-(4-hydroxyphenyl)ethyl]phenol dihydrochloride

• ChemBase ID: 296114
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: c1cc(ccc1[C@@H]([C@H](c1ccc(cc1)O)N)N)O.Cl.Cl
• Canonical SMILES: N[C@H]([C@H](c1ccc(cc1)O)N)c1ccc(cc1)O.Cl.Cl
• InChI: InChI=1S/C14H16N2O2.2ClH/c15-13(9-1-5-11(17)6-2-9)14(16)10-3-7-12(18)8-4-10;;/h1-8,13-14,17-18H,15-16H2;2*1H/t13-,14-;;/m0../s1
• InChIKey: WSCIOLVKHQOSNF-AXEKQOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2S)-1,2-diamino-2-(4-hydroxyphenyl)ethyl]phenol dihydrochloride
• IUPAC Traditional name: 4-[(1S,2S)-1,2-diamino-2-(4-hydroxyphenyl)ethyl]phenol dihydrochloride
• Synonyms: (S,S)-1,2-Bis(4-hydroxyphenyl)-1,2-ethanediamine dihydrochloride; (S,S)-1,2-双(4-甲氧基苯基)-1,2-乙二胺二盐酸盐

Database IDs

• MDL Number: MFCD09265320
• PubChem SID: 180681645
• PubChem CID: 57468028

CALCULATED PROPERTIES

• Acid pKa: 8.884645
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.4690382
• LogD (pH = 7.4): -0.27490467
• Log P: 0.91063243
• Molar Refractivity: 70.396 cm^3
• Polarizability: 27.866201 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >200°C
• Optical Rotation: 10 (c=1 in methanol)

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: 95%, ee 99%