3-chloro(1,2,3-13C3)propane-1,2-diol

• ChemBase ID: 164601
• Molecular Formular: C3H7ClO2
• Molecular Mass: 113.51744451
• Monoisotopic Mass: 113.02352166
• SMILES: Cl[13CH2][13CH]([13CH2]O)O
• Canonical SMILES: O[13CH2][13CH]([13CH2]Cl)O
• InChI: InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/i1+1,2+1,3+1
• InChIKey: SSZWWUDQMAHNAQ-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro(1,2,3-^1^3C₃)propane-1,2-diol
• IUPAC Traditional name: 3-chloro(1,2,3-^1^3C₃)propane-1,2-diol
• Synonyms: (RS)-3-Chloro-1,2-propanediol-13C3; (RS)-α-Chlorohydrin-13C3; (+/-)-2,3-Dihydroxy-chloropropane-13C3; (+/-)-3-Chloro-1,2-propanediol-13C3; 1,2-Dihydroxy-3-chloropropane-13C3; 1-Chloro-1-deoxyglycerol-13C3; 3-Chloro-1,2-propylene Glycol-13C3; U 5897; dl-α-Chlorohydrin-13C3; 3-MCPD-13C3; 3-Chloro-1,2-propanediol-13C3

Database IDs

• PubChem SID: 162258736
• PubChem CID: 71314814

CALCULATED PROPERTIES

• Acid pKa: 13.571293
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.48442218
• LogD (pH = 7.4): -0.48442245
• Log P: -0.48442218
• Molar Refractivity: 23.5671 cm^3
• Polarizability: 9.458508 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C379713

3-Chloro-1,2-propanediol-13C3 is a labelled metabolite of Dichloropropanols.

REFERENCES

• Velisek, J., et al.: J. Agric. Food Chem., 28, 1142 (1980)
• Johnson, J., et al.: Anal. Chem., 62, 2162 (1980)