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

• ChemBase ID: 296078
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: COc1ccc(cc1)[C@H]([C@H](c1ccc(cc1)OC)N)N
• Canonical SMILES: COc1ccc(cc1)[C@H]([C@H](c1ccc(cc1)OC)N)N
• InChI: InChI=1S/C16H20N2O2/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/t15-,16+
• InChIKey: ZWMPRHYHRAUVGY-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine
• IUPAC Traditional name: (1R,2S)-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine
• Synonyms: (1S,2S)-Bis(2-methoxyphenyl)-1,2-diaminoethane; (S,S)-DAEN; (1S,2S)-Bis(4-methoxyphenyl)-1,2-ethanediamine; (1S,2S)-二(4-甲氧基苯)-1,2-乙二胺

Database IDs

• CAS Number: 58520-04-0
• EC Number: 000-000-0
• MDL Number: MFCD08460191
• PubChem SID: 180681609
• PubChem CID: 688260

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: 89-91°C

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: 98%