(2S)-2-amino-3-sulfanyl(1-13C)propanoic acid

• ChemBase ID: 135668
• Molecular Formular: C3H7NO2S
• Molecular Mass: 122.15083484
• Monoisotopic Mass: 122.02310431
• SMILES: C([C@@H]([13C](=O)O)N)S
• Canonical SMILES: N[C@H]([13C](=O)O)CS
• InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/i3+1
• InChIKey: XUJNEKJLAYXESH-NSQKCYGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-sulfanyl(1-^1^3C)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-sulfanyl(1-^1^3C)propanoic acid
• Synonyms: L-Cysteine-1-13C; L-半胱氨酸-1-13C

Database IDs

• CAS Number: 224054-24-4
• MDL Number: MFCD09842706
• PubChem SID: 162229941
• PubChem CID: 71309363

CALCULATED PROPERTIES

• Acid pKa: 2.3459952
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7920592
• LogD (pH = 7.4): -2.8006835
• Log P: -2.7921333
• Molar Refractivity: 28.2236 cm^3
• Polarizability: 11.415023 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 122.14 by atom % calculation
• Linear Formula: HSCH2CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 676128

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.