(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-amine dihydrochloride

• ChemBase ID: 240314
• Molecular Formular: C11H15Cl2N3
• Molecular Mass: 260.1629
• Monoisotopic Mass: 259.06430286
• SMILES: n1(cncc1)c1ccc(cc1)[C@@H](N)C.Cl.Cl
• Canonical SMILES: C[C@@H](c1ccc(cc1)n1cncc1)N.Cl.Cl
• InChI: InChI=1S/C11H13N3.2ClH/c1-9(12)10-2-4-11(5-3-10)14-7-6-13-8-14;;/h2-9H,12H2,1H3;2*1H/t9-;;/m0../s1
• InChIKey: GIGVQPSJEXMKPL-WWPIYYJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: (1S)-1-[4-(imidazol-1-yl)phenyl]ethanamine dihydrochloride
• Synonyms: (1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22392113
• PubChem SID: 164296224
• PubChem CID: 71756524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.232837
• LogD (pH = 7.4): -1.6222354
• Log P: 0.7912
• Molar Refractivity: 66.8986 cm^3
• Polarizability: 22.661625 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.341

Product Information

• Purity: 95%