(2S)-2-amino-4-[(13C)methylselanyl]butanoic acid

• ChemBase ID: 135785
• Molecular Formular: C5H11NO2Se
• Molecular Mass: 197.09899484
• Monoisotopic Mass: 197.99885444
• SMILES: [13CH3][Se]CC[C@@H](C(=O)O)N
• Canonical SMILES: [13CH3][Se]CC[C@@H](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)/t4-/m0/s1/i1+1
• InChIKey: RJFAYQIBOAGBLC-YWQIHCTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[(^1^3C)methylselanyl]butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-[(^1^3C)methylselanyl]butanoic acid
• Synonyms: L-Selenomethionine-(methyl-13C); L-硒代蛋氨酸-甲基-13C1

Database IDs

• CAS Number: 1217470-45-5
• MDL Number: MFCD08702915
• PubChem SID: 162230057
• PubChem CID: 71309422

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

• Melting Point: 265-267 °C(lit.)
• Mass Shift: M+1

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
• 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
• RID/ADR: UN 3283 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 197.10 by atom % calculation
• Linear Formula: 13CH3SeCH2CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 634093

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.