(2S)-2-amino-3-[(1,3-15N2)-1H-imidazol-4-yl]propanoic acid

• ChemBase ID: 143088
• Molecular Formular: C6H9N3O2
• Molecular Mass: 158.13478669
• Monoisotopic Mass: 158.06058122
• SMILES: c1c([15n]c[15nH]1)C[C@@H](C(=O)O)[15NH2]
• Canonical SMILES: [15NH2][C@H](C(=O)O)Cc1c[15nH]c[15n]1
• 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/i7+1,8+1,9+1
• InChIKey: HNDVDQJCIGZPNO-ZSJBPYFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[(1,3-^1^5N₂)-1H-imidazol-4-yl]propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[(1,3-^1^5N₂)-1H-imidazol-4-yl]propanoic acid
• Synonyms: L-Histidine-15N3

Database IDs

• MDL Number: MFCD04118132
• PubChem SID: 162237311; 24880727
• PubChem CID: 16217281

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+3

Safety Information

• German water hazard class: 2

Product Information

• Isotopic Purity: 95 atom % 15N
• Mol. Weight: mol wt 156.99 by atom % calculation(lit.)
• Empirical Formula (Hill Notation): C6H815N3O2

DETAILS

Sigma Aldrich - 574368

Packaging
100 mg in glass bottle
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.