(1S,2S)-1,2-bis(naphthalen-1-yl)ethane-1,2-diamine dihydrochloride

• ChemBase ID: 140462
• Molecular Formular: C22H22Cl2N2
• Molecular Mass: 385.32948
• Monoisotopic Mass: 384.11600407
• SMILES: c1ccc2c(c1)cccc2[C@@H]([C@H](c1cccc2c1cccc2)N)N.Cl.Cl
• Canonical SMILES: N[C@@H](c1cccc2c1cccc2)[C@H](c1cccc2c1cccc2)N.Cl.Cl
• InChI: InChI=1S/C22H20N2.2ClH/c23-21(19-13-5-9-15-7-1-3-11-17(15)19)22(24)20-14-6-10-16-8-2-4-12-18(16)20;;/h1-14,21-22H,23-24H2;2*1H/t21-,22-;;/m0../s1
• InChIKey: SHNGCXWOHADIKG-IXOXMDGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-bis(naphthalen-1-yl)ethane-1,2-diamine dihydrochloride
• IUPAC Traditional name: (1S,2S)-1,2-bis(naphthalen-1-yl)ethane-1,2-diamine dihydrochloride
• Synonyms: (S,S)-1,2-Bis(1-naphthyl)-1,2-ethanediamine dihydrochloride; (S,S)-1,2-Di(1-naphthyl)-1,2-ethanediamine dihydrochloride; (S, S)-1,2-Bis(1-naphthyl)-1,2-ethanediamine dihydrochloride; (1S, 2S)-1,2-di-1-Naphthyl-ethylenediamine dihydrochloride; (S,S)-1,2-二(1-萘基)-1,2-乙二胺二盐酸盐; (S,S)-1,2-双(1-萘基)-1,2-乙二胺二盐酸盐; (1S,2S)-1,2-二-1-萘基-乙二胺二盐酸盐

Database IDs

• CAS Number: 1052707-27-3
• MDL Number: MFCD09836226; MFCD09265324
• PubChem SID: 162234706
• PubChem CID: 57468034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.019484354
• LogD (pH = 7.4): 2.177175
• Log P: 4.1249914
• Molar Refractivity: 99.3346 cm^3
• Polarizability: 42.041702 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >200°C; 219-224 °C
• Optical Rotation: [α]22/D +258.0°, c = 1 in H2O; 235 (c=1 in water)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%, ee 99%; 97%
• Empirical Formula (Hill Notation): C22H20N2 · 2HCl

DETAILS

Sigma Aldrich - 684147

Packaging
1 g in glass bottle
100 mg in glass bottle