[(1R,2S,6R,9R)-4,4,11,11-tetramethyl(1,2,6,8,9-13C5)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl](13C)methyl sulfamate

• ChemBase ID: 135513
• Molecular Formular: C12H21NO8S
• Molecular Mass: 345.31796903
• Monoisotopic Mass: 345.11891667
• SMILES: CC1(O[13C@@H]2[13CH2]O[13C@@]3([13C@H]([13C@@H]2O1)OC(O3)(C)C)[13CH2]OS(=O)(=O)N)C
• Canonical SMILES: NS(=O)(=O)O[13CH2][13C@]12O[13CH2][13C@@H]3[13C@H]([13C@@H]2OC(O1)(C)C)OC(O3)(C)C
• InChI: InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1/i5+1,6+1,7+1,8+1,9+1,12+1
• InChIKey: KJADKKWYZYXHBB-OYKWVVKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2S,6R,9R)-4,4,11,11-tetramethyl(1,2,6,8,9-^1^3C₅)-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-6-yl](^1^3C)methyl sulfamate
• IUPAC Traditional name: [(1R,2S,6R,9R)-4,4,11,11-tetramethyl(1,2,6,8,9-^1^3C₅)-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-6-yl](^1^3C)methyl sulfamate
• Synonyms: Topiramate-13C6

Database IDs

• CAS Number: 1217455-55-4
• MDL Number: MFCD09842747
• PubChem SID: 162229787
• PubChem CID: 49849443

CALCULATED PROPERTIES

• Acid pKa: 11.087058
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.12695874
• LogD (pH = 7.4): 0.12688065
• Log P: 0.12695974
• Molar Refractivity: 72.302 cm^3
• Polarizability: 30.44525 Å^3
• Polar Surface Area: 115.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 345.28 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C6H21NO8S

DETAILS

Sigma Aldrich - 684252

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.