(2S)-2-amino-3-[(2,4,5-13C3,1,3-15N2)imidazolidin-4-yl](1,2,3-13C3)propanoic acid

• ChemBase ID: 134565
• Molecular Formular: C6H13N3O2
• Molecular Mass: 168.12247572
• Monoisotopic Mass: 168.11201038
• SMILES: [13CH2]1[13CH]([15NH][13CH2][15NH]1)[13CH2][13C@@H]([13C](=O)O)[15NH2]
• Canonical SMILES: [15NH2][13C@H]([13C](=O)O)[13CH2][13CH]1[13CH2][15NH][13CH2][15NH]1
• InChI: InChI=1S/C6H13N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h4-5,8-9H,1-3,7H2,(H,10,11)/t4?,5-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
• InChIKey: KGGHFQUWHIYZEJ-CUAXCGJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[(2,4,5-^1^3C₃,1,3-^1^5N₂)imidazolidin-4-yl](1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[(2,4,5-^1^3C₃,1,3-^1^5N₂)imidazolidin-4-yl](1,2,3-^1^3C₃)propanoic acid
• Synonyms: L-Histidine-ul-13C,15N; L-Histidine-13C6,15N3

Database IDs

• MDL Number: MFCD04118220
• PubChem SID: 162228841; 24881984
• PubChem CID: 71308819

CALCULATED PROPERTIES

• Acid pKa: 2.4325907
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -6.6448812
• LogD (pH = 7.4): -4.922225
• Log P: -4.0711737
• Molar Refractivity: 38.5736 cm^3
• Polarizability: 16.179525 Å^3
• Polar Surface Area: 87.38 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+9

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 95 atom % 15N; 97 atom % 13C
• Mol. Weight: mol wt 163.77 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H915N3O2

DETAILS

Sigma Aldrich - 608009

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.