2-amino(1,2-13C2)ethane-1-sulfonic acid

• ChemBase ID: 135124
• Molecular Formular: C2H7NO3S
• Molecular Mass: 127.13218968
• Monoisotopic Mass: 127.02137377
• SMILES: [13CH2]([13CH2]S(=O)(=O)O)N
• Canonical SMILES: N[13CH2][13CH2]S(=O)(=O)O
• InChI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/i1+1,2+1
• InChIKey: XOAAWQZATWQOTB-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(1,2-^1^3C₂)ethane-1-sulfonic acid
• IUPAC Traditional name: 2-amino(1,2-^1^3C₂)ethanesulfonic acid
• Synonyms: 2-Aminoethane-13C2-sulfonic acid; Taurine-13C2; 2-氨基乙磺酸-13C2; 牛磺酸-13C2

Database IDs

• CAS Number: 70155-54-3
• MDL Number: MFCD01075566
• PubChem SID: 162229399
• PubChem CID: 49849887

CALCULATED PROPERTIES

• Acid pKa: -1.4937848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6147437
• LogD (pH = 7.4): -2.6193852
• Log P: -2.6146874
• Molar Refractivity: 24.6051 cm^3
• Polarizability: 10.725443 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Mass Shift: M+2

Safety Information

• RTECS: WX0175000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 127.12 by atom % calculation
• Linear Formula: H2N13CH213CH2SO3H

DETAILS

Sigma Aldrich - 605956

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.