(2Z)-3-(1H-imidazol-4-yl)(1,2,3-13C3)prop-2-enoic acid

• ChemBase ID: 142872
• Molecular Formular: C6H6N2O2
• Molecular Mass: 141.10200451
• Monoisotopic Mass: 141.05299196
• SMILES: c1c(nc[nH]1)/[13CH]=[13CH]\[13C](=O)O
• Canonical SMILES: O[13C](=O)/[13CH]=[13CH]\c1c[nH]cn1
• InChI: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1-/i1+1,2+1,6+1
• InChIKey: LOIYMIARKYCTBW-BOHCNZJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(1H-imidazol-4-yl)(1,2,3-^1^3C₃)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(1H-imidazol-4-yl)(1,2,3-^1^3C₃)prop-2-enoic acid
• Synonyms: cis-UCA-13C3; cis-3-(1H-imidazol-4-yl)-2-propenoic acid-13C3; cis-Urocanic acid-1,2,3-13C3; 顺式-UCA-13C3; 顺式-3-(1H-咪唑-4-基)-2-丙烯酸-13C3; 顺式-尿刊酸-1,2,3-13C3

Database IDs

• MDL Number: MFCD12546081
• PubChem SID: 162237098
• PubChem CID: 71310808

CALCULATED PROPERTIES

• Acid pKa: 3.3487558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1083814
• LogD (pH = 7.4): -2.2691495
• Log P: -1.0443659
• Molar Refractivity: 35.5676 cm^3
• Polarizability: 13.067313 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-228 °C
• Mass Shift: M+3

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 141.07 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C3H6N2O2

DETAILS

Sigma Aldrich - 709638

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.