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

• ChemBase ID: 272609
• Molecular Formular: C8H11ClIN
• Molecular Mass: 283.53711
• Monoisotopic Mass: 282.96247504
• SMILES: c1(ccc(cc1)I)[C@@H](N)C.Cl
• Canonical SMILES: C[C@@H](c1ccc(cc1)I)N.Cl
• InChI: InChI=1S/C8H10IN.ClH/c1-6(10)7-2-4-8(9)5-3-7;/h2-6H,10H2,1H3;1H/t6-;/m0./s1
• InChIKey: PZYFIOFVFANOJA-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16295044
• PubChem SID: 164328519
• PubChem CID: 50988048

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

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 2.526

Product Information

• Purity: 95%