2-(cyclopropylamino)-2-(3,5-dichlorophenyl)acetic acid hydrochloride

• ChemBase ID: 241828
• Molecular Formular: C11H12Cl3NO2
• Molecular Mass: 296.57748
• Monoisotopic Mass: 294.99336167
• SMILES: c1(C(C(=O)O)NC2CC2)cc(cc(c1)Cl)Cl.Cl
• Canonical SMILES: OC(=O)C(c1cc(Cl)cc(c1)Cl)NC1CC1.Cl
• InChI: InChI=1S/C11H11Cl2NO2.ClH/c12-7-3-6(4-8(13)5-7)10(11(15)16)14-9-1-2-9;/h3-5,9-10,14H,1-2H2,(H,15,16);1H
• InChIKey: FJLINCCPBFMRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)-2-(3,5-dichlorophenyl)acetic acid hydrochloride
• IUPAC Traditional name: (cyclopropylamino)(3,5-dichlorophenyl)acetic acid hydrochloride
• Synonyms: 2-(cyclopropylamino)-2-(3,5-dichlorophenyl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22565938
• PubChem SID: 164297738
• PubChem CID: 71756890

CALCULATED PROPERTIES

• Acid pKa: 1.0642942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4238714
• LogD (pH = 7.4): 0.4170197
• Log P: 0.42390323
• Molar Refractivity: 61.9567 cm^3
• Polarizability: 24.653854 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.681

Product Information

• Purity: 95%