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

• ChemBase ID: 136225
• Molecular Formular: C6H12ClN3O3
• Molecular Mass: 215.58670903
• Monoisotopic Mass: 215.07684797
• SMILES: [13cH]1[13c](n[13cH][nH]1)[13CH2][13C@@H]([13C](=O)O)N.O.Cl
• Canonical SMILES: N[13C@H]([13C](=O)O)[13CH2][13c]1[13cH][nH][13cH]n1.O.Cl
• InChI: InChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2/t5-;;/m0../s1/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: CMXXUDSWGMGYLZ-NHMLGGAVSA-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 hydrate hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-[(2,4,5-^1^3C₃)-1H-imidazol-4-yl](1,2,3-^1^3C₃)propanoic acid hydrate hydrochloride
• Synonyms: L-α-Amino-β-(4-imidazolyl)propionic acid-13C6 hydrochloride monohydrate; L-Histidine-13C6 hydrochloride monohydrate; L-α-氨基-β-(4-咪唑基)丙酸-13C6 盐酸盐 一水合物; L-组氨酸-13C6 盐酸盐 一水合物

Database IDs

• MDL Number: MFCD16621486
• PubChem SID: 162230496
• PubChem CID: 71309676

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: 254 °C (dec.)(lit.)
• Mass Shift: M+6

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 97 atom % 13C
• Mol. Weight: mol wt 215.41 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H9N3O2HClH2O

DETAILS

Sigma Aldrich - 722871

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.