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

• ChemBase ID: 240184
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: n1(cncc1)c1ccc(cc1)[C@@H](N)C.Cl
• Canonical SMILES: C[C@@H](c1ccc(cc1)n1cncc1)N.Cl
• InChI: InChI=1S/C11H13N3.ClH/c1-9(12)10-2-4-11(5-3-10)14-7-6-13-8-14;/h2-9H,12H2,1H3;1H/t9-;/m0./s1
• InChIKey: YKVKHUNZIWHUOZ-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378793
• PubChem SID: 164296094
• PubChem CID: 71756490

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%