2-chloro-4-cyclopropyl-1,3-thiazole

• ChemBase ID: 245224
• Molecular Formular: C6H6ClNS
• Molecular Mass: 159.63654
• Monoisotopic Mass: 158.99094788
• SMILES: n1c(C2CC2)csc1Cl
• Canonical SMILES: Clc1scc(n1)C1CC1
• InChI: InChI=1S/C6H6ClNS/c7-6-8-5(3-9-6)4-1-2-4/h3-4H,1-2H2
• InChIKey: WDXDGXOFFQYIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-cyclopropyl-1,3-thiazole
• IUPAC Traditional name: 2-chloro-4-cyclopropyl-1,3-thiazole
• Synonyms: 2-chloro-4-cyclopropyl-1,3-thiazole

Database IDs

• MDL Number: MFCD13193634
• PubChem SID: 164301134
• PubChem CID: 63906646

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.4572194
• Log P: 2.4572194
• Molar Refractivity: 38.283 cm^3
• Polarizability: 14.861891 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4572153

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.191

Product Information

• Purity: 95%