2-amino-3-[(2-amino-2-carboxyethyl)diselanyl]propanoic acid

• ChemBase ID: 131430
• Molecular Formular: C6H12N2O4Se2
• Molecular Mass: 334.09048
• Monoisotopic Mass: 335.91274887
• SMILES: C(C(C(=O)O)N)[Se][Se]CC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)C[Se][Se]CC(C(=O)O)N
• InChI: InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
• InChIKey: JULROCUWKLNBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(2-amino-2-carboxyethyl)diselanyl]propanoic acid
• IUPAC Traditional name: selenocystine
• Synonyms: Seleno-DL-cystine; 硒代-DL-胱氨酸

Database IDs

• CAS Number: 2897-21-4
• MDL Number: MFCD00055925
• PubChem SID: 24899489; 162225708
• PubChem CID: 15104

CALCULATED PROPERTIES

• Acid pKa: 0.6364923
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -7.8818393
• LogD (pH = 7.4): -7.96631
• Log P: -7.8810983
• Molar Refractivity: 65.5146 cm^3
• Polarizability: 17.248953 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow to brown powder

Safety Information

• RTECS: AY6031000
• 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C