CAS 1173097-51-2|3,4-Dihydroxycinnamic acid-13C9|Caffeic acid-13C9|3,4-二羟基肉桂酸-13C9|咖啡酸-13C9|3-[3,4-dihydroxy(1,2,3,4,5,6-13C6)phenyl](1,2,3-1<sup...

General Information

Structure

Molecular Formula

C₉H₈O₄

Molecular Mass

189.09131354

Exact Mass

189.07245228

Charge

InChI

InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1

InChIKey

QAIPRVGONGVQAS-RIQGLZQJSA-N

Canonic Smiles

O[13C](=O)/[13CH]=[13CH]/[13c]1[13cH][13cH][13c]([13c]([13cH]1)O)O

Isomeric Smiles

[13cH]1[13cH][13c]([13c]([13cH][13c]1/[13CH]=[13CH]/[13C](=O)O)O)O

Calculated Properties

JChem

Acid pKa

3.8438394

H Acceptors

H Donor

LogD (pH = 5.5)

-0.13098148

LogD (pH = 7.4)

-1.7184366

Log P

1.5289556

Molar Refractivity

47.0217

Polarizability

17.452097

Polar Surface Area

77.76

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3,4-Dihydroxycinnamic acid-13C9Caffeic acid-13C93,4-二羟基肉桂酸-13C9咖啡酸-13C9

IUPAC Traditional name

3-[3,4-dihydroxy(1,2,3,4,5,6-¹³C₆)phenyl](1,2,3-¹³C₃)prop-2-enoic acid

IUPAC name

3-[3,4-dihydroxy(1,2,3,4,5,6-¹³C₆)phenyl](1,2,3-¹³C₃)prop-2-enoic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties

Product Information

Empirical Formula (Hill Notation)

13C9H8O4

Purity

97% (CP)

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 189.00 by atom % calculation

Physical Property

Mass Shift

M+9

211-213 °C (dec.)

Safety Information

63-36/37/38-40-68

Download link

H315-H319-H335-H351-H361

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

706337

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.

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• CAS Number

• MDL Number

• PubChem CID

• PubChem SID

Properties

• Product Information

• Physical Property

• Safety Information

• Sigma Aldrich

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:136153