(1S,2S)-1,2-bis[4-(dimethylamino)phenyl]ethane-1,2-diamine tetrahydrochloride

• ChemBase ID: 140963
• Molecular Formular: C18H30Cl4N4
• Molecular Mass: 444.2696
• Monoisotopic Mass: 442.1224577
• SMILES: CN(C)c1ccc(cc1)[C@@H]([C@H](c1ccc(cc1)N(C)C)N)N.Cl.Cl.Cl.Cl
• Canonical SMILES: N[C@H]([C@H](c1ccc(cc1)N(C)C)N)c1ccc(cc1)N(C)C.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C18H26N4.4ClH/c1-21(2)15-9-5-13(6-10-15)17(19)18(20)14-7-11-16(12-8-14)22(3)4;;;;/h5-12,17-18H,19-20H2,1-4H3;4*1H/t17-,18-;;;;/m0..../s1
• InChIKey: DBTIRGWYPJPVAT-WSNGVDDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-bis[4-(dimethylamino)phenyl]ethane-1,2-diamine tetrahydrochloride
• IUPAC Traditional name: (1S,2S)-1,2-bis[4-(dimethylamino)phenyl]ethane-1,2-diamine tetrahydrochloride
• Synonyms: (S,S)-1,2-Bis(4-dimethylaminophenyl)-1,2-ethanediamine tetrahydrochloride; (1S,2S)-1,2-Bis(4-dimethylaminophenyl)-1,2-ethanediamine tetrahydrochloride; (1S,2S)-1,2-Bis(4-dimethylaminophenyl)ethylenediamine tetrahydrochloride; (S,S)-1,2-双(4-二甲基氨基苯)-1,2-乙二胺四盐酸盐; (1S,2S)-1,2-双(4-二甲氨基苯基)-1,2-乙二胺四盐酸盐; (1S,2S)-1,2-双(4-二甲氨基苯基)乙二胺四盐酸盐

Database IDs

• CAS Number: 1052707-21-7
• MDL Number: MFCD09842754; MFCD09265318
• PubChem SID: 162235200
• PubChem CID: 57468030

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8918924
• LogD (pH = 7.4): 0.34517673
• Log P: 2.3621254
• Molar Refractivity: 95.2914 cm^3
• Polarizability: 36.353992 Å^3
• Polar Surface Area: 58.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-225 °C
• Optical Rotation: [α]22/D -38.0°, c = 1 in H2O

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, Faceshields, Gloves

Product Information

• Purity: 95%, ee 99%; 97%
• Empirical Formula (Hill Notation): C18H26N4 · 4HCl

DETAILS

Sigma Aldrich - 685186

Packaging
1 g in glass bottle
100 mg in glass bottle