methyl 2-{[(3-fluorophenyl)methyl]amino}acetate hydrochloride

• ChemBase ID: 262299
• Molecular Formular: C10H13ClFNO2
• Molecular Mass: 233.6671232
• Monoisotopic Mass: 233.06188456
• SMILES: C(=O)(OC)CNCc1cc(F)ccc1.Cl
• Canonical SMILES: COC(=O)CNCc1cccc(c1)F.Cl
• InChI: InChI=1S/C10H12FNO2.ClH/c1-14-10(13)7-12-6-8-3-2-4-9(11)5-8;/h2-5,12H,6-7H2,1H3;1H
• InChIKey: NBLIETMXZLSDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913121
• PubChem SID: 164318209
• PubChem CID: 45792022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9185853
• LogD (pH = 7.4): 1.2905988
• Log P: 1.2981739
• Molar Refractivity: 50.3761 cm^3
• Polarizability: 19.669798 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%