2-chloro-4H,5H-naphtho[1,2-d][1,3]thiazole

• ChemBase ID: 244445
• Molecular Formular: C11H8ClNS
• Molecular Mass: 221.70592
• Monoisotopic Mass: 221.00659794
• SMILES: c12nc(sc1CCc1c2cccc1)Cl
• Canonical SMILES: Clc1nc2c(s1)CCc1c2cccc1
• InChI: InChI=1S/C11H8ClNS/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-4H,5-6H2
• InChIKey: KQLPCAFBJSDMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4H,5H-naphtho[1,2-d][1,3]thiazole
• IUPAC Traditional name: 2-chloro-4H,5H-naphtho[1,2-d][1,3]thiazole
• Synonyms: 2-chloro-4H,5H-naphtho[1,2-d][1,3]thiazole

Database IDs

• MDL Number: MFCD17249932
• PubChem SID: 164300355
• PubChem CID: 62942344

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2746825
• LogD (pH = 7.4): 4.274685
• Log P: 4.274685
• Molar Refractivity: 59.2748 cm^3
• Polarizability: 23.821877 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.8

Product Information

• Purity: 95%