N-{4-[(1S,2S)-1,2-diamino-2-(4-acetamidophenyl)ethyl]phenyl}acetamide dihydrochloride

• ChemBase ID: 296115
• Molecular Formular: C18H24Cl2N4O2
• Molecular Mass: 399.31476
• Monoisotopic Mass: 398.12763139
• SMILES: CC(=O)Nc1ccc(cc1)[C@@H]([C@H](c1ccc(cc1)NC(=O)C)N)N.Cl.Cl
• Canonical SMILES: N[C@H]([C@H](c1ccc(cc1)NC(=O)C)N)c1ccc(cc1)NC(=O)C.Cl.Cl
• InChI: InChI=1S/C18H22N4O2.2ClH/c1-11(23)21-15-7-3-13(4-8-15)17(19)18(20)14-5-9-16(10-6-14)22-12(2)24;;/h3-10,17-18H,19-20H2,1-2H3,(H,21,23)(H,22,24);2*1H/t17-,18-;;/m0../s1
• InChIKey: TYBQZSBXQBTFGX-MPGISEFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1S,2S)-1,2-diamino-2-(4-acetamidophenyl)ethyl]phenyl}acetamide dihydrochloride
• IUPAC Traditional name: N-{4-[(1S,2S)-1,2-diamino-2-(4-acetamidophenyl)ethyl]phenyl}acetamide dihydrochloride
• Synonyms: (S,S)-1,2-Bis(4-acetamidophenyl)-1,2-ethanediamine dihydrochloride; (S,S)-1,2-2(4-乙酰氨基苯基)-1,2-乙二胺二盐酸盐

Database IDs

• MDL Number: MFCD09265316
• PubChem SID: 180681646
• PubChem CID: 73995084

CALCULATED PROPERTIES

• Acid pKa: 14.0525255
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.3424623
• LogD (pH = 7.4): -1.1784948
• Log P: 0.6214584
• Molar Refractivity: 96.1602 cm^3
• Polarizability: 36.40882 Å^3
• Polar Surface Area: 110.24 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
• 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%