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

• ChemBase ID: 284413
• Molecular Formular: C10H15ClFNO
• Molecular Mass: 219.6836032
• Monoisotopic Mass: 219.08262001
• SMILES: c1(C(C(N)CC)O)c(F)cccc1.Cl
• Canonical SMILES: CCC(C(c1ccccc1F)O)N.Cl
• InChI: InChI=1S/C10H14FNO.ClH/c1-2-9(12)10(13)7-5-3-4-6-8(7)11;/h3-6,9-10,13H,2,12H2,1H3;1H
• InChIKey: ICWASBIKHAPQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731113
• PubChem SID: 180669944
• PubChem CID: 56828031

CALCULATED PROPERTIES

• Acid pKa: 13.545358
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4161148
• LogD (pH = 7.4): -0.33676034
• Log P: 1.5504787
• Molar Refractivity: 49.6531 cm^3
• Polarizability: 19.488455 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.256

Product Information

• Purity: 95%