3-[(7-chloroquinolin-4-yl)sulfanyl]propanoic acid

• ChemBase ID: 235722
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: c12c(cc(cc1)Cl)nccc2SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C12H10ClNO2S/c13-8-1-2-9-10(7-8)14-5-3-11(9)17-6-4-12(15)16/h1-3,5,7H,4,6H2,(H,15,16)
• InChIKey: JZQDPPHKCPUBEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7-chloroquinolin-4-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(7-chloroquinolin-4-yl)sulfanyl]propanoic acid
• Synonyms: 3-[(7-chloroquinolin-4-yl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD09945072
• PubChem SID: 164291632
• PubChem CID: 24705650

CALCULATED PROPERTIES

• Acid pKa: 4.1634874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4518595
• LogD (pH = 7.4): -0.18886308
• Log P: 2.5112371
• Molar Refractivity: 68.3762 cm^3
• Polarizability: 27.889236 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.06

Product Information

• Purity: 95%