methyl 2-amino-2-(3,5-dichlorophenyl)acetate hydrochloride

• ChemBase ID: 812191
• Molecular Formular: C9H10Cl3NO2
• Molecular Mass: 270.5402
• Monoisotopic Mass: 268.97771161
• SMILES: Cl.C(C(=O)OC)(c1cc(cc(c1)Cl)Cl)N
• Canonical SMILES: COC(=O)C(c1cc(Cl)cc(c1)Cl)N.Cl
• InChI: InChI=1S/C9H9Cl2NO2.ClH/c1-14-9(13)8(12)5-2-6(10)4-7(11)3-5;/h2-4,8H,12H2,1H3;1H
• InChIKey: UJRQDKOSKJDWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(3,5-dichlorophenyl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-(3,5-dichlorophenyl)acetate hydrochloride
• Synonyms: AMINO-(3,5-DICHLORO-PHENYL)-ACETIC ACID METHYL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 1137447-08-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1158221
• LogD (pH = 7.4): 2.0927525
• Log P: 2.1429372
• Molar Refractivity: 54.74 cm^3
• Polarizability: 21.952236 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%