[4-(aminomethyl)-2-fluorophenyl]methanol hydrochloride

• ChemBase ID: 243800
• Molecular Formular: C8H11ClFNO
• Molecular Mass: 191.6304432
• Monoisotopic Mass: 191.05131988
• SMILES: c1(c(ccc(c1)CN)CO)F.Cl
• Canonical SMILES: NCc1ccc(c(c1)F)CO.Cl
• InChI: InChI=1S/C8H10FNO.ClH/c9-8-3-6(4-10)1-2-7(8)5-11;/h1-3,11H,4-5,10H2;1H
• InChIKey: BRWGDIJWDVEJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(aminomethyl)-2-fluorophenyl]methanol hydrochloride
• IUPAC Traditional name: [4-(aminomethyl)-2-fluorophenyl]methanol hydrochloride
• Synonyms: [4-(aminomethyl)-2-fluorophenyl]methanol hydrochloride

Database IDs

• MDL Number: MFCD22628378
• PubChem SID: 164299710
• PubChem CID: 71757349

CALCULATED PROPERTIES

• Acid pKa: 14.533019
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.491568
• LogD (pH = 7.4): -1.4086285
• Log P: 0.47436643
• Molar Refractivity: 41.5637 cm^3
• Polarizability: 15.8131695 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.199

Product Information

• Purity: 95%