1-{[(2-fluorophenyl)methyl]amino}propan-2-ol; oxalic acid

• ChemBase ID: 13312
• Molecular Formular: C12H16FNO5
• Molecular Mass: 273.2575432
• Monoisotopic Mass: 273.10125084
• SMILES: CC(CNCc1c(cccc1)F)O.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CC(CNCc1ccccc1F)O
• InChI: InChI=1S/C10H14FNO.C2H2O4/c1-8(13)6-12-7-9-4-2-3-5-10(9)11;3-1(4)2(5)6/h2-5,8,12-13H,6-7H2,1H3;(H,3,4)(H,5,6)
• InChIKey: GTRQZPFUBDALMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2-fluorophenyl)methyl]amino}propan-2-ol; oxalic acid
• IUPAC Traditional name: 1-{[(2-fluorophenyl)methyl]amino}propan-2-ol; oxalic acid
• Synonyms: 1-(2-Fluoro-benzylamino)-propan-2-ol oxalate

Database IDs

• MDL Number: MFCD06800718
• PubChem SID: 160976619
• PubChem CID: 45074837

CALCULATED PROPERTIES

• Acid pKa: 15.296025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4591388
• LogD (pH = 7.4): 0.18553603
• Log P: 1.4007696
• Molar Refractivity: 50.2335 cm^3
• Polarizability: 19.49093 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false