2-[(7-chloroquinolin-4-yl)sulfanyl]propanoic acid

• ChemBase ID: 235407
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: c12c(SC(C(=O)O)C)ccnc1cc(cc2)Cl
• Canonical SMILES: OC(=O)C(Sc1ccnc2c1ccc(c2)Cl)C
• InChI: InChI=1S/C12H10ClNO2S/c1-7(12(15)16)17-11-4-5-14-10-6-8(13)2-3-9(10)11/h2-7H,1H3,(H,15,16)
• InChIKey: PAHDKKWQQCMHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-chloroquinolin-4-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(7-chloroquinolin-4-yl)sulfanyl]propanoic acid
• Synonyms: 2-[(7-chloroquinolin-4-yl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD09941252
• PubChem SID: 164291317
• PubChem CID: 24702116

CALCULATED PROPERTIES

• Acid pKa: 4.028629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3843647
• LogD (pH = 7.4): -0.16680278
• Log P: 2.5408833
• Molar Refractivity: 68.2691 cm^3
• Polarizability: 27.891468 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.04

Product Information

• Purity: 95%