2-[(2-aminoethyl)diselanyl]ethan-1-amine hydrochloride

• ChemBase ID: 133571
• Molecular Formular: C4H13ClN2Se2
• Molecular Mass: 282.53242
• Monoisotopic Mass: 283.90976811
• SMILES: C(C[Se][Se]CCN)N.Cl
• Canonical SMILES: NCC[Se][Se]CCN.Cl
• InChI: InChI=1S/C4H12N2Se2.ClH/c5-1-3-7-8-4-2-6;/h1-6H2;1H
• InChIKey: PKRYDZYGNSZBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)diselanyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[(2-aminoethyl)diselanyl]ethanamine hydrochloride
• Synonyms: Selenocystamine dihydrochloride

Database IDs

• CAS Number: 3542-13-0
• MDL Number: MFCD00035445
• PubChem SID: 24899440; 162227848
• PubChem CID: 16219946

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.926397
• LogD (pH = 7.4): -4.6859145
• Log P: -1.704
• Molar Refractivity: 53.8548 cm^3
• Polarizability: 12.035119 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble, clear to slightly hazy
• Apperance: yellow to orange powder

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3