(2S)-2-amino-3-[(2,4,5-13C3)-1H-imidazol-4-yl](1,2,3-13C3)propanoic acid

• ChemBase ID: 136093
• Molecular Formular: C6H9N3O2
• Molecular Mass: 162.10389793
• Monoisotopic Mass: 162.08664046
• SMILES: [13cH]1[13c](n[13cH][nH]1)[13CH2][13C@@H]([13C](=O)O)[15NH2]
• Canonical SMILES: [15NH2][13C@H]([13C](=O)O)[13CH2][13c]1[13cH][nH][13cH]n1
• 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)/t5-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: HNDVDQJCIGZPNO-HUEJSTCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[(2,4,5-^1^3C₃)-1H-imidazol-4-yl](1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[(2,4,5-^1^3C₃)-1H-imidazol-4-yl](1,2,3-^1^3C₃)propanoic acid
• Synonyms: L-Histidine-13C6,2-15N1 (α-amine-15N); L-Histidine-13C6,α-amine-15N

Database IDs

• MDL Number: MFCD08702860
• PubChem SID: 162230364
• PubChem CID: 71309586

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.)
• Optical Rotation: [α]23/D -38.4°, c = 3 in H2O
• Mass Shift: M+7

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 162.03 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H915NN2O2

DETAILS

Sigma Aldrich - 608084

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.