1-[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]ethan-1-amine hydrochloride

• ChemBase ID: 273446
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: n1c([nH]cc1c1cc2c(OCO2)cc1)C(N)C.Cl
• Canonical SMILES: CC(c1[nH]cc(n1)c1ccc2c(c1)OCO2)N.Cl
• InChI: InChI=1S/C12H13N3O2.ClH/c1-7(13)12-14-5-9(15-12)8-2-3-10-11(4-8)17-6-16-10;/h2-5,7H,6,13H2,1H3,(H,14,15);1H
• InChIKey: WZNRZPDARCRXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]ethanamine hydrochloride
• Synonyms: 1-[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18483343
• PubChem SID: 164329356
• PubChem CID: 53525444

CALCULATED PROPERTIES

• Acid pKa: 12.888199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3643054
• LogD (pH = 7.4): 0.2724829
• Log P: 1.278784
• Molar Refractivity: 61.8382 cm^3
• Polarizability: 25.760843 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%