methyl 2-amino-2-(3,4-difluorophenyl)acetate hydrochloride

• ChemBase ID: 244195
• Molecular Formular: C9H10ClF2NO2
• Molecular Mass: 237.6310064
• Monoisotopic Mass: 237.03681269
• SMILES: c1(C(C(=O)OC)N)cc(c(cc1)F)F.Cl
• Canonical SMILES: COC(=O)C(c1ccc(c(c1)F)F)N.Cl
• InChI: InChI=1S/C9H9F2NO2.ClH/c1-14-9(13)8(12)5-2-3-6(10)7(11)4-5;/h2-4,8H,12H2,1H3;1H
• InChIKey: GXMXCRAXSJZNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628474
• PubChem SID: 164300105
• PubChem CID: 71757446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18034226
• LogD (pH = 7.4): 1.1684916
• Log P: 1.2202518
• Molar Refractivity: 45.5632 cm^3
• Polarizability: 17.624142 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.993

Product Information

• Purity: 95%