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

• ChemBase ID: 147110
• Molecular Formular: C6H12N2O4Se2
• Molecular Mass: 334.09048
• Monoisotopic Mass: 335.91274887
• SMILES: C([C@@H](C(=O)O)N)[Se][Se]C[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)C[Se][Se]C[C@@H](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)/t3-,4-/m0/s1
• InChIKey: JULROCUWKLNBSN-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]diselanyl}propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]diselanyl}propanoic acid
• Synonyms: (R,R)-3,3′-Diseleno-bis(2-aminopropionic acid); L-Selenocystine; Seleno-L-cystine; (R,R)-3,3′-二硒基-双(2-氨基丙酸); L-硒代胱氨酸; L-硒代胱胺基乙酸

Database IDs

• CAS Number: 29621-88-3
• MDL Number: MFCD00800971
• Beilstein Number: 1969559
• PubChem SID: 24878867; 24846506; 162241301
• PubChem CID: 207306

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

• Melting Point: 224.5-229.5 °C(lit.)
• Optical Rotation: [α]20/D -28°, c = 1 in NaOH

Safety Information

• RTECS: AY6032000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3283
• 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, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3283 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC); 97%
• Grade: purum
• Linear Formula: CO2HCH(NH2)CH2(Se)2CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 545996

Application
Used as a building block biologically active selenol compounds.1
Packaging
1 g in glass bottle
250 mg in glass bottle