methyl 2-{[(3,4-difluorophenyl)methyl]amino}acetate hydrochloride

• ChemBase ID: 271960
• Molecular Formular: C10H12ClF2NO2
• Molecular Mass: 251.6575864
• Monoisotopic Mass: 251.05246275
• SMILES: c1(c(ccc(c1)CNCC(=O)OC)F)F.Cl
• Canonical SMILES: COC(=O)CNCc1ccc(c(c1)F)F.Cl
• InChI: InChI=1S/C10H11F2NO2.ClH/c1-15-10(14)6-13-5-7-2-3-8(11)9(12)4-7;/h2-4,13H,5-6H2,1H3;1H
• InChIKey: JDLZTTLMLODDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(3,4-difluorophenyl)methyl]amino}acetate hydrochloride
• IUPAC Traditional name: methyl 2-{[(3,4-difluorophenyl)methyl]amino}acetate hydrochloride
• Synonyms: methyl 2-{[(3,4-difluorophenyl)methyl]amino}acetate hydrochloride

Database IDs

• MDL Number: MFCD18089464
• PubChem SID: 164327870
• PubChem CID: 50988574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1478276
• LogD (pH = 7.4): 1.4356364
• Log P: 1.4408759
• Molar Refractivity: 50.5925 cm^3
• Polarizability: 19.43772 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.69

Product Information

• Purity: 95%