2-amino-4-methanesulfinylbutanoic acid

• ChemBase ID: 102599
• Molecular Formular: C5H11NO3S
• Molecular Mass: 165.21074
• Monoisotopic Mass: 165.04596422
• SMILES: CS(=O)CCC(N)C(=O)O
• Canonical SMILES: CS(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
• InChIKey: QEFRNWWLZKMPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methanesulfinylbutanoic acid
• IUPAC Traditional name: DL-methionine sulfoxide
• Synonyms: DL-2-Amino-4-(methyl-sulfinyl)butanoic acid; DL-METHIONINE SULFOXIDE; DL-Methionine sulfoxide; DL-ETHIONONE SULFOXIDE; H-DL-Met(O)-OH; Methionine sulfoxide; DL-蛋氨酸亚砜

Database IDs

• CAS Number: 454-41-1; 62697-73-8
• EC Number: 263-700-7; 207-225-5
• MDL Number: MFCD00002620
• Beilstein Number: 1723793
• PubChem SID: 162088489; 24883330
• PubChem CID: 847
• Chemspider ID: 824
• Wikipedia Title: Methionine_sulfoxide

CALCULATED PROPERTIES

• Acid pKa: 1.7416966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5651937
• LogD (pH = 7.4): -4.572895
• Log P: -4.5652614
• Molar Refractivity: 39.3427 cm^3
• Polarizability: 15.68321 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white solid
• Melting Point: ~240 °C (dec.); 232°C (dec.); ca 230°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: ES7120000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT); 98+%
• Linear Formula: CH3SOCH2CH2CH(NH2)COOH
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05224497

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102287

Crystalline

Sigma Aldrich - 64430

Packaging
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 64430.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.