4-[(1S,2S)-1,2-diamino-2-(4-cyanophenyl)ethyl]benzonitrile dihydrochloride

• ChemBase ID: 296110
• Molecular Formular: C16H16Cl2N4
• Molecular Mass: 335.23104
• Monoisotopic Mass: 334.07520189
• SMILES: c1cc(ccc1C#N)[C@@H]([C@H](c1ccc(cc1)C#N)N)N.Cl.Cl
• Canonical SMILES: N[C@H]([C@H](c1ccc(cc1)C#N)N)c1ccc(cc1)C#N.Cl.Cl
• InChI: InChI=1S/C16H14N4.2ClH/c17-9-11-1-5-13(6-2-11)15(19)16(20)14-7-3-12(10-18)4-8-14;;/h1-8,15-16H,19-20H2;2*1H/t15-,16-;;/m0../s1
• InChIKey: MPAGWLKLBQQMPD-SXBSVMRRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09265317
• PubChem SID: 180681641
• PubChem CID: 57468026

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0174654
• LogD (pH = 7.4): 0.14847817
• Log P: 1.8582301
• Molar Refractivity: 77.8774 cm^3
• Polarizability: 30.336912 Å^3
• Polar Surface Area: 99.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200°C
• Optical Rotation: -78 (c=1 in methanol)

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%, ee 99%