2-amino-3-(1H-imidazol-4-yl)(1-13C)propanoic acid

• ChemBase ID: 134761
• Molecular Formular: C6H9N3O2
• Molecular Mass: 156.14721484
• Monoisotopic Mass: 156.07283138
• SMILES: c1c(nc[nH]1)CC([13C](=O)O)N
• Canonical SMILES: NC([13C](=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/i6+1
• InChIKey: HNDVDQJCIGZPNO-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-imidazol-4-yl)(1-^1^3C)propanoic acid
• IUPAC Traditional name: 2-amino-3-(1H-imidazol-4-yl)(1-^1^3C)propanoic acid
• Synonyms: DL-Histidine-1-13C; DL-组氨酸-1-13C

Database IDs

• MDL Number: MFCD00190322
• PubChem SID: 162229037
• PubChem CID: 10313231

CALCULATED PROPERTIES

• Acid pKa: 1.8547646
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.85503
• LogD (pH = 7.4): -3.2925096
• Log P: -3.293445
• Molar Refractivity: 37.4933 cm^3
• Polarizability: 14.774462 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 156.15 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H9N3O2

DETAILS

Sigma Aldrich - 588644

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.