(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro(2,3,4-13C3)-2H-1-benzopyran-3,5,7-triol

• ChemBase ID: 143004
• Molecular Formular: C15H14O6
• Molecular Mass: 293.24602451
• Monoisotopic Mass: 293.08910268
• SMILES: c1cc(c(cc1[13C@H]1[13C@@H]([13CH2]c2c(cc(cc2O1)O)O)O)O)O
• Canonical SMILES: Oc1cc2O[13C@@H](c3ccc(c(c3)O)O)[13C@@H]([13CH2]c2c(c1)O)O
• InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1/i6+1,13+1,15+1
• InChIKey: PFTAWBLQPZVEMU-QLZQUIFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro(2,3,4-^1^3C₃)-2H-1-benzopyran-3,5,7-triol
• IUPAC Traditional name: (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro(2,3,4-^1^3C₃)-2H-1-benzopyran-3,5,7-triol
• Synonyms: ±-Catechin-2,3,4-13C3; ±-儿茶素-2,3,4-13C3

Database IDs

• CAS Number: 1261254-33-4
• MDL Number: MFCD15144883
• PubChem SID: 162237230
• PubChem CID: 71310843

CALCULATED PROPERTIES

• Acid pKa: 9.004574
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.7949721
• LogD (pH = 7.4): 1.784451
• Log P: 1.795107
• Molar Refractivity: 73.9997 cm^3
• Polarizability: 28.420568 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 293.22 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C12H14O6

DETAILS

Sigma Aldrich - 719579

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.