6-chloro-4-methyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 118171
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: n1c(sc2c1c(cc(c2)Cl)C)NCC1OCCC1
• Canonical SMILES: Clc1cc(C)c2c(c1)sc(n2)NCC1CCCO1
• InChI: InChI=1S/C13H15ClN2OS/c1-8-5-9(14)6-11-12(8)16-13(18-11)15-7-10-3-2-4-17-10/h5-6,10H,2-4,7H2,1H3,(H,15,16)
• InChIKey: PTUAVKAEKINLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-chloro-4-methyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-chloro-4-methyl-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986970
• PubChem SID: 162090155
• PubChem CID: 43969136

CALCULATED PROPERTIES

• Acid pKa: 14.915232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8018374
• LogD (pH = 7.4): 3.8064952
• Log P: 3.806555
• Molar Refractivity: 74.8965 cm^3
• Polarizability: 29.552856 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.501

Product Information

• Purity: 95+%