(1S,2S)-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine dihydrochloride

• ChemBase ID: 141375
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: COc1ccc(cc1)[C@@H]([C@H](c1ccc(cc1)OC)N)N.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)[C@@H]([C@H](c1ccc(cc1)OC)N)N.Cl.Cl
• InChI: InChI=1S/C16H20N2O2.2ClH/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12;;/h3-10,15-16H,17-18H2,1-2H3;2*1H/t15-,16-;;/m0../s1
• InChIKey: XOCFEHGXXCSIDO-SXBSVMRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine dihydrochloride
• IUPAC Traditional name: (1S,2S)-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine dihydrochloride
• Synonyms: (1S,2S)-1,2-Bis(4-methoxyphenyl)-1,2-ethanediamine dihydrochloride; (1S,2S)-1,2-Bis(4-methoxyphenyl)ethylenediamine dihydrochloride; (1S,2S)-1,2-双(4-甲氧基苯基)-1,2-乙二胺; (1S,2S)-1,2-双(4-甲氧基苯基)乙二胺

Database IDs

• CAS Number: 820965-96-6
• MDL Number: MFCD10000885
• PubChem SID: 162235609
• PubChem CID: 71310623

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.180145
• LogD (pH = 7.4): -0.017531525
• Log P: 1.8306952
• Molar Refractivity: 79.3606 cm^3
• Polarizability: 31.703066 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-239 °C
• Optical Rotation: [α]22/D +11°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C16H20N2O2 · 2HCl

DETAILS

Sigma Aldrich - 684120

Packaging
1 g in glass bottle
100 mg in glass bottle