2-(2-amino-5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-4-chlorophenyl)acetic acid

• ChemBase ID: 179586
• Molecular Formular: C21H23ClN4O2S
• Molecular Mass: 430.95092
• Monoisotopic Mass: 430.12302468
• SMILES: c1(c(cc(c(c1)CCN1CCN(CC1)c1nsc2c1cccc2)Cl)N)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(CCN2CCN(CC2)c2nsc3c2cccc3)c(cc1N)Cl
• InChI: InChI=1S/C21H23ClN4O2S/c22-17-13-18(23)15(12-20(27)28)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)29-24-21/h1-4,11,13H,5-10,12,23H2,(H,27,28)
• InChIKey: VMQKWKNTSXIWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-4-chlorophenyl)acetic acid
• IUPAC Traditional name: (2-amino-5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-4-chlorophenyl)acetic acid
• Synonyms: [2-Amino-5-[2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]ethyl]-4-chlorophenyl]acetic Acid Sodium Salt; 2-Amino-5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-4-chlorobenzeneacetic Acid; Ziprasidone Impurity C; Ziprasidone Amino Acid Sodium Salt(Ziprasidone Impurity C)

Database IDs

• CAS Number: 1159977-64-6
• PubChem SID: 164235496
• PubChem CID: 46783272

CALCULATED PROPERTIES

• Acid pKa: 4.049701
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3632876
• LogD (pH = 7.4): 1.081638
• Log P: 1.3591948
• Molar Refractivity: 119.2059 cm^3
• Polarizability: 45.316498 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - Z484995

Ziprasidone (Z485000) impurity C.