(2S)-2-amino-3-hydroxy(1,2-13C2)propanoic acid

• ChemBase ID: 134851
• Molecular Formular: C3H7NO3
• Molecular Mass: 107.07788968
• Monoisotopic Mass: 107.04930277
• SMILES: C([13C@@H]([13C](=O)O)N)O
• Canonical SMILES: OC[13C@@H]([13C](=O)O)N
• InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/i2+1,3+1
• InChIKey: MTCFGRXMJLQNBG-PIJHRLDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-hydroxy(1,2-^1^3C₂)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-hydroxy(1,2-^1^3C₂)propanoic acid
• Synonyms: L-Serine-1,2-13C2; L-丝氨酸-1,2-13C2

Database IDs

• CAS Number: 150146-96-6
• MDL Number: MFCD01075522
• PubChem SID: 162229127
• PubChem CID: 71308944

CALCULATED PROPERTIES

• Acid pKa: 2.03399
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8875728
• LogD (pH = 7.4): -3.8992038
• Log P: -3.8877351
• Molar Refractivity: 22.041 cm^3
• Polarizability: 9.0643015 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +14.6°, c = 2 in 1 M HCl
• Mass Shift: M+2

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 107.06 by atom % calculation
• Linear Formula: HOCH213CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 589608

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.