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

• ChemBase ID: 301543
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: COc1ccccc1[C@@H]([C@H](c1ccccc1OC)N)N
• Canonical SMILES: COc1ccccc1[C@@H]([C@H](c1ccccc1OC)N)N
• InChI: InChI=1S/C16H20N2O2/c1-19-13-9-5-3-7-11(13)15(17)16(18)12-8-4-6-10-14(12)20-2/h3-10,15-16H,17-18H2,1-2H3/t15-,16-/m0/s1
• InChIKey: CTMKVJFFLNHDQE-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-bis(2-methoxyphenyl)ethane-1,2-diamine
• IUPAC Traditional name: (1S,2S)-1,2-bis(2-methoxyphenyl)ethane-1,2-diamine
• Synonyms: (S,S)-1,2-Bis(2-methoxyphenyl)-1,2-ethanediamine

Database IDs

• CAS Number: 148240-65-7
• MDL Number: MFCD17013980

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5306121
• LogD (pH = 7.4): 0.58212465
• Log P: 1.8306952
• Molar Refractivity: 79.3606 cm^3
• Polarizability: 31.703623 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97+%