2-amino-1-(2-fluorophenyl)propan-1-ol hydrochloride

• ChemBase ID: 284803
• Molecular Formular: C9H13ClFNO
• Molecular Mass: 205.6570232
• Monoisotopic Mass: 205.06696994
• SMILES: c1(C(C(N)C)O)c(F)cccc1.Cl
• Canonical SMILES: CC(C(c1ccccc1F)O)N.Cl
• InChI: InChI=1S/C9H12FNO.ClH/c1-6(11)9(12)7-4-2-3-5-8(7)10;/h2-6,9,12H,11H2,1H3;1H
• InChIKey: KKCNGIOEFRCCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-fluorophenyl)propan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(2-fluorophenyl)propan-1-ol hydrochloride
• Synonyms: 2-amino-1-(2-fluorophenyl)propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD20731155
• PubChem SID: 180670334
• PubChem CID: 56811613

CALCULATED PROPERTIES

• Acid pKa: 13.553725
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9293982
• LogD (pH = 7.4): -0.8028909
• Log P: 1.0279562
• Molar Refractivity: 45.1291 cm^3
• Polarizability: 17.65182 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.727

Product Information

• Purity: 95%