methyl 2-amino-2-(4-chloro-3-fluorophenyl)acetate hydrochloride

• ChemBase ID: 244196
• Molecular Formular: C9H10Cl2FNO2
• Molecular Mass: 254.0856032
• Monoisotopic Mass: 253.00726215
• SMILES: c1(C(C(=O)OC)N)cc(c(cc1)Cl)F.Cl
• Canonical SMILES: COC(=O)C(c1ccc(c(c1)F)Cl)N.Cl
• InChI: InChI=1S/C9H9ClFNO2.ClH/c1-14-9(13)8(12)5-2-3-6(10)7(11)4-5;/h2-4,8H,12H2,1H3;1H
• InChIKey: WTVBGDZRYJEHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(4-chloro-3-fluorophenyl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-(4-chloro-3-fluorophenyl)acetate hydrochloride
• Synonyms: methyl 2-amino-2-(4-chloro-3-fluorophenyl)acetate hydrochloride

Database IDs

• MDL Number: MFCD22628475
• PubChem SID: 164300106
• PubChem CID: 68294195

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6313622
• LogD (pH = 7.4): 1.6285325
• Log P: 1.6815945
• Molar Refractivity: 50.1516 cm^3
• Polarizability: 19.80555 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.633

Product Information

• Purity: 95%