methyl 2-(3,4-dichlorophenyl)-2-(methylamino)acetate hydrochloride

• ChemBase ID: 267713
• Molecular Formular: C10H12Cl3NO2
• Molecular Mass: 284.56678
• Monoisotopic Mass: 282.99336167
• SMILES: c1(C(C(=O)OC)NC)cc(c(cc1)Cl)Cl.Cl
• Canonical SMILES: CNC(c1ccc(c(c1)Cl)Cl)C(=O)OC.Cl
• InChI: InChI=1S/C10H11Cl2NO2.ClH/c1-13-9(10(14)15-2)6-3-4-7(11)8(12)5-6;/h3-5,9,13H,1-2H3;1H
• InChIKey: QUQZEOMRZJNFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547624
• PubChem SID: 164323623
• PubChem CID: 47003090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2131395
• LogD (pH = 7.4): 2.5684438
• Log P: 2.5755177
• Molar Refractivity: 59.5146 cm^3
• Polarizability: 23.804926 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.607

Product Information

• Purity: 95%