4-(5-chloro-1-benzofuran-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 253141
• Molecular Formular: C11H7ClN2OS
• Molecular Mass: 250.70408
• Monoisotopic Mass: 249.99676153
• SMILES: c1(c2oc3c(c2)cc(cc3)Cl)nc(sc1)N
• Canonical SMILES: Clc1ccc2c(c1)cc(o2)c1csc(n1)N
• InChI: InChI=1S/C11H7ClN2OS/c12-7-1-2-9-6(3-7)4-10(15-9)8-5-16-11(13)14-8/h1-5H,(H2,13,14)
• InChIKey: FSYXNASYROAEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1-benzofuran-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(5-chloro-1-benzofuran-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(5-chloro-1-benzofuran-2-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD04071366
• PubChem SID: 164309051
• PubChem CID: 433048

CALCULATED PROPERTIES

• Acid pKa: 16.446999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2000883
• LogD (pH = 7.4): 3.203563
• Log P: 3.2036076
• Molar Refractivity: 63.7277 cm^3
• Polarizability: 26.438004 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.81

Product Information

• Purity: 95%