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

• ChemBase ID: 136055
• Molecular Formular: C10H14O4
• Molecular Mass: 201.19372451
• Monoisotopic Mass: 201.09927344
• SMILES: COc1ccccc1O[13CH2][13CH]([13CH2]O)O
• Canonical SMILES: O[13CH2][13CH]([13CH2]Oc1ccccc1OC)O
• InChI: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3/i6+1,7+1,8+1
• InChIKey: HSRJKNPTNIJEKV-TTXLGWKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenoxy)(1,2,3-^1^3C₃)propane-1,2-diol
• IUPAC Traditional name: 3-(2-methoxyphenoxy)(1,2,3-^1^3C₃)propane-1,2-diol
• Synonyms: Guaifenesin-(glyceryl-13C3); 愈创甘油醚-甘油基-13C3

Database IDs

• CAS Number: 1173019-31-2
• MDL Number: MFCD08702846
• PubChem SID: 162230326
• PubChem CID: 71309568

CALCULATED PROPERTIES

• Acid pKa: 13.624145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33746633
• LogD (pH = 7.4): 0.33746606
• Log P: 0.33746633
• Molar Refractivity: 51.2392 cm^3
• Polarizability: 20.314726 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 201.18 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C7H14O4

DETAILS

Sigma Aldrich - 605921

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.