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

• ChemBase ID: 135260
• Molecular Formular: C6H9N3O2
• Molecular Mass: 157.1413778
• Monoisotopic Mass: 157.06354633
• SMILES: c1c([15n]c[15nH]1)CC(C(=O)O)N
• Canonical SMILES: NC(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)/i8+1,9+1
• InChIKey: HNDVDQJCIGZPNO-IOOOXAEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(1,3-^1^5N₂)-1H-imidazol-4-yl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[(1,3-^1^5N₂)-1H-imidazol-4-yl]propanoic acid
• Synonyms: DL-Histidine-1,3-15N2; DL-Histidine-(ring-15N2); DL-组氨酸-1,3-15N2; DL-组氨酸-环-15N2

Database IDs

• MDL Number: MFCD01074399
• PubChem SID: 162229535
• PubChem CID: 10261337

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+2

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 157.11 by atom % calculation
• Empirical Formula (Hill Notation): C6H915N2NO2

DETAILS

Sigma Aldrich - 608955

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.