2-{4-[bis(2-chloroethyl)amino]phenyl}acetic acid

• ChemBase ID: 83363
• Molecular Formular: C12H15Cl2NO2
• Molecular Mass: 276.159
• Monoisotopic Mass: 275.04798409
• SMILES: N(c1ccc(cc1)CC(=O)O)(CCCl)CCCl
• Canonical SMILES: ClCCN(c1ccc(cc1)CC(=O)O)CCCl
• InChI: InChI=1S/C12H15Cl2NO2/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)
• InChIKey: RQAFMLCWWGDNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[bis(2-chloroethyl)amino]phenyl}acetic acid
• IUPAC Traditional name: {4-[bis(2-chloroethyl)amino]phenyl}acetic acid
• Synonyms: 2-{4-[di(2-chloroethyl)amino]phenyl}acetic acid

Database IDs

• MDL Number: MFCD00444492
• PubChem SID: 162070481
• PubChem CID: 25306

CALCULATED PROPERTIES

• Acid pKa: 4.515041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.018788
• LogD (pH = 7.4): 0.24901603
• Log P: 3.0480177
• Molar Refractivity: 70.4808 cm^3
• Polarizability: 26.733532 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true