methyl 2-[2-(aminomethyl)-1H-imidazol-1-yl]acetate dihydrochloride

• ChemBase ID: 243416
• Molecular Formular: C7H13Cl2N3O2
• Molecular Mass: 242.10302
• Monoisotopic Mass: 241.03848203
• SMILES: n1(c(ncc1)CN)CC(=O)OC.Cl.Cl
• Canonical SMILES: NCc1nccn1CC(=O)OC.Cl.Cl
• InChI: InChI=1S/C7H11N3O2.2ClH/c1-12-7(11)5-10-3-2-9-6(10)4-8;;/h2-3H,4-5,8H2,1H3;2*1H
• InChIKey: HNQDUNUJIOSVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(aminomethyl)-1H-imidazol-1-yl]acetate dihydrochloride
• IUPAC Traditional name: methyl 2-[2-(aminomethyl)imidazol-1-yl]acetate dihydrochloride
• Synonyms: methyl 2-[2-(aminomethyl)-1H-imidazol-1-yl]acetate dihydrochloride

Database IDs

• MDL Number: MFCD22578669
• PubChem SID: 164299326
• PubChem CID: 71757250

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5349383
• LogD (pH = 7.4): -1.8828567
• Log P: -1.0987359
• Molar Refractivity: 42.5636 cm^3
• Polarizability: 16.83752 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.289

Product Information

• Purity: 95%