(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid hydrate hydrochloride

• ChemBase ID: 797570
• Molecular Formular: C6H12ClN3O3
• Molecular Mass: 209.63078
• Monoisotopic Mass: 209.05671894
• SMILES: Cl.O.N[C@@H](Cc1cnc[nH]1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1cnc[nH]1.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
• InChIKey: CMXXUDSWGMGYLZ-XRIGFGBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid hydrate hydrochloride
• IUPAC Traditional name: L-histidine hydrate hydrochloride
• Synonyms: L-Histidine hydrochloride monohydrate

Database IDs

• CAS Number: 5934-29-2

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.6406806
• Log P: -3.6160226
• Molar Refractivity: 38.059 cm^3
• Polarizability: 14.774432 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.8499727
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.1150556

PROPERTIES

Product Information

• Purity: 97%