ethyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride

• ChemBase ID: 107704
• Molecular Formular: C8H15Cl2N3O2
• Molecular Mass: 256.1296
• Monoisotopic Mass: 255.0541321
• SMILES: Cl.Cl.CCOC(=O)[C@@H](N)Cc1c[nH]cn1
• Canonical SMILES: CCOC(=O)[C@H](Cc1nc[nH]c1)N.Cl.Cl
• InChI: InChI=1S/C8H13N3O2.2ClH/c1-2-13-8(12)7(9)3-6-4-10-5-11-6;;/h4-5,7H,2-3,9H2,1H3,(H,10,11);2*1H/t7-;;/m0../s1
• InChIKey: XAWDMXNJDWMHCN-KLXURFKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride
• IUPAC Traditional name: ethyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride
• Synonyms: ethyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride; L-HISTIDINE ETHYL ESTER DI HCl

Database IDs

• CAS Number: 35166-54-2
• MDL Number: MFCD00050627
• PubChem SID: 162093694
• PubChem CID: 25021753

CALCULATED PROPERTIES

• Acid pKa: 13.091594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.262442
• LogD (pH = 7.4): -0.64530784
• Log P: -0.5083295
• Molar Refractivity: 47.011 cm^3
• Polarizability: 18.670147 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.893

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05204665

MP Biomedicals Rare Chemical collection