2-amino-4-(methylselanyl)butanoic acid

• ChemBase ID: 102730
• Molecular Formular: C5H11NO2Se
• Molecular Mass: 196.10634
• Monoisotopic Mass: 196.9954996
• SMILES: [Se](CCC(N)C(=O)O)C
• Canonical SMILES: C[Se]CCC(C(=O)O)N
• InChI: InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
• InChIKey: RJFAYQIBOAGBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(methylselanyl)butanoic acid
• IUPAC Traditional name: DL-selenomethionine; (+-)-selenomethionine; selenomethionine
• Synonyms: MSE; Selenomethionine; Seleno-DL-methionine; SELENO-DL-METHIONINE; DL-SELENOMETHIONINE

Database IDs

• CAS Number: 2578-28-1; 3211-76-5; 1464-42-2
• EC Number: 215-977-0
• MDL Number: MFCD00063089
• Beilstein Number: 1758204
• PubChem SID: 24899572; 162090201
• PubChem CID: 15103
• CHEBI ID: 27585
• Chemspider ID: 14375
• Unique Ingredient Identifier: 964MRK2PEL
• Wikipedia Title: Selenomethionine

CALCULATED PROPERTIES

• Acid pKa: 1.5595214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3019404
• LogD (pH = 7.4): -3.304805
• Log P: -3.301995
• Molar Refractivity: 42.9074 cm^3
• Polarizability: 12.301538 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.5 M HCl: soluble50 mg/mL, clear, colorless
• Melting Point: 265 -267°C; 267-269 °C

Safety Information

• Storage Condition: 0°C
• RTECS: ES7110000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811; 3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Australian Hazchem: 2X
• Risk Statements: 23/25-33-50/53; R:25
• Safety Statements: 20/21-28-45-60-61; S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• 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 3283 6.1/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥99% (TLC); ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C5H11NO2Se

DETAILS

MP Biomedicals - 02102862

Crystalline
HIGHLY TOXIC!

MP Biomedicals - 05217687

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 84925

Other Notes
Reacts more rapidly than methionine in the S-adenosylmethionine synthetase reaction1