(2R)-2-amino-3-(methylselanyl)propanoic acid

• ChemBase ID: 156567
• Molecular Formular: C4H9NO2Se
• Molecular Mass: 182.07976
• Monoisotopic Mass: 182.97984953
• SMILES: C[Se]C[C@@H](C(=O)O)N
• Canonical SMILES: C[Se]C[C@@H](C(=O)O)N
• InChI: InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
• InChIKey: XDSSPSLGNGIIHP-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(methylselanyl)propanoic acid
• IUPAC Traditional name: methylselenocysteine
• Synonyms: (R)-2-Amino-3-(methylseleno)propionic acid; 3-(Methylseleno)-L-alanine; Se-Methyl-seleno-L-cysteine

Database IDs

• CAS Number: 26046-90-2
• MDL Number: MFCD00800565
• Beilstein Number: 2636762
• PubChem SID: 24846505; 162250704
• PubChem CID: 147004

CALCULATED PROPERTIES

• Acid pKa: 1.4556565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4968166
• LogD (pH = 7.4): -3.5317733
• Log P: -3.4965591
• Molar Refractivity: 38.196 cm^3
• Polarizability: 10.593746 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• RID/ADR: UN 3283 6.1/PG 2

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C4H9NO2Se