2-amino-2-[hydroxy(13C)methyl](1,3-13C2)propane-1,3-diol

• ChemBase ID: 135919
• Molecular Formular: C4H11NO3
• Molecular Mass: 124.11300451
• Monoisotopic Mass: 124.08395773
• SMILES: [13CH2](C([13CH2]O)([13CH2]O)N)O
• Canonical SMILES: O[13CH2]C([13CH2]O)([13CH2]O)N
• InChI: InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/i1+1,2+1,3+1
• InChIKey: LENZDBCJOHFCAS-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[hydroxy(^1^3C)methyl](1,3-^1^3C₂)propane-1,3-diol
• IUPAC Traditional name: 2-amino-2-[hydroxy(^1^3C)methyl](1,3-^1^3C₂)propane-1,3-diol
• Synonyms: TRIS-13C3; 2-Amino-2-(hydroxymethyl-13C)propane-1,3-diol; Tris(hydroxymethyl-13C)aminomethane; 2-氨基-2-(羟甲基-13C)丙烷-1,3-二醇; 三(羟甲基-13C)氨基甲烷

Database IDs

• MDL Number: MFCD12546026
• PubChem SID: 162230190
• PubChem CID: 71309491

CALCULATED PROPERTIES

• Acid pKa: 14.164156
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -5.6058097
• LogD (pH = 7.4): -4.264039
• Log P: -2.712229
• Molar Refractivity: 28.3555 cm^3
• Polarizability: 11.566923 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-165 °C
• Mass Shift: M+3

Safety Information

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

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 124.09 by atom % calculation
• Empirical Formula (Hill Notation): C13C3H11NO3

DETAILS

Sigma Aldrich - 703117

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.