2-[(cyclopropylmethyl)amino]-2-(3,5-dichlorophenyl)acetic acid hydrochloride

• ChemBase ID: 241556
• Molecular Formular: C12H14Cl3NO2
• Molecular Mass: 310.60406
• Monoisotopic Mass: 309.00901173
• SMILES: c1(C(NCC2CC2)C(=O)O)cc(cc(c1)Cl)Cl.Cl
• Canonical SMILES: OC(=O)C(c1cc(Cl)cc(c1)Cl)NCC1CC1.Cl
• InChI: InChI=1S/C12H13Cl2NO2.ClH/c13-9-3-8(4-10(14)5-9)11(12(16)17)15-6-7-1-2-7;/h3-5,7,11,15H,1-2,6H2,(H,16,17);1H
• InChIKey: GNUFBLQKHWYIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopropylmethyl)amino]-2-(3,5-dichlorophenyl)acetic acid hydrochloride
• IUPAC Traditional name: [(cyclopropylmethyl)amino](3,5-dichlorophenyl)acetic acid hydrochloride
• Synonyms: 2-[(cyclopropylmethyl)amino]-2-(3,5-dichlorophenyl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22565881
• PubChem SID: 164297466
• PubChem CID: 71756814

CALCULATED PROPERTIES

• Acid pKa: 1.2012843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7387752
• LogD (pH = 7.4): 0.7367849
• Log P: 0.73875356
• Molar Refractivity: 66.6875 cm^3
• Polarizability: 26.480824 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.07

Product Information

• Purity: 95%