(1S)-1-(4-fluoro-2-methoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 280474
• Molecular Formular: C9H13ClFNO
• Molecular Mass: 205.6570232
• Monoisotopic Mass: 205.06696994
• SMILES: c1(c(cc(cc1)F)OC)[C@@H](N)C.Cl
• Canonical SMILES: COc1cc(F)ccc1[C@@H](N)C.Cl
• InChI: InChI=1S/C9H12FNO.ClH/c1-6(11)8-4-3-7(10)5-9(8)12-2;/h3-6H,11H2,1-2H3;1H/t6-;/m0./s1
• InChIKey: FFOAXWXWUDSGCD-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-fluoro-2-methoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(4-fluoro-2-methoxyphenyl)ethanamine hydrochloride
• Synonyms: (1S)-1-(4-fluoro-2-methoxyphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16295043
• PubChem SID: 180666005
• PubChem CID: 53484796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4344509
• LogD (pH = 7.4): -0.21538717
• Log P: 1.5006199
• Molar Refractivity: 45.6298 cm^3
• Polarizability: 17.708746 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.605

Product Information

• Purity: 95%