3-[4-hydroxy-3-methoxy(1,2,3-13C3)phenyl]prop-2-enoic acid

• ChemBase ID: 143628
• Molecular Formular: C10H10O4
• Molecular Mass: 197.16196451
• Monoisotopic Mass: 197.06797331
• SMILES: CO[13c]1[13cH][13c](ccc1O)/C=C/C(=O)O
• Canonical SMILES: CO[13c]1[13cH][13c](/C=C/C(=O)O)ccc1O
• InChI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/i6+1,7+1,9+1
• InChIKey: KSEBMYQBYZTDHS-BTEJHIBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-hydroxy-3-methoxy(1,2,3-^1^3C₃)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4-hydroxy-3-methoxy(1,2,3-^1^3C₃)phenyl]prop-2-enoic acid
• Synonyms: trans-4-Hydroxy-3-methoxycinnamic acid-13C3; Ferulic acid-1,2,3-13C3; 4-羟基-3-甲氧基肉桂酸-13C3; 3-甲氧基-4-羟基肉桂酸-1,2,3-13C3

Database IDs

• CAS Number: 1261170-81-3
• PubChem SID: 162237846
• PubChem CID: 71311006

CALCULATED PROPERTIES

• Acid pKa: 3.9673483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13398163
• LogD (pH = 7.4): -1.5037738
• Log P: 1.6748496
• Molar Refractivity: 51.504 cm^3
• Polarizability: 19.349815 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172 °C(lit.)
• 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

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 197.13 by atom % calculation
• Linear Formula: HOC6H3(OCH3)13CH=13CH13CO2H

DETAILS

Sigma Aldrich - 722820

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.