(1S)-1-(4-iodophenyl)ethan-1-amine

• ChemBase ID: 280670
• Molecular Formular: C8H10IN
• Molecular Mass: 247.07617
• Monoisotopic Mass: 246.98579733
• SMILES: c1(ccc(cc1)I)[C@@H](N)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)I)N
• InChI: InChI=1S/C8H10IN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1
• InChIKey: HLCLTOJXMUXWQW-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-iodophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-iodophenyl)ethanamine
• Synonyms: (1S)-1-(4-iodophenyl)ethanamine

Database IDs

• CAS Number: 56639-48-6
• MDL Number: MFCD08057409
• PubChem SID: 180666201
• PubChem CID: 10911848

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5592756
• LogD (pH = 7.4): 0.22549163
• Log P: 2.4445338
• Molar Refractivity: 52.3127 cm^3
• Polarizability: 20.583168 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.526

Product Information

• Purity: 95%