7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 118170
• Molecular Formular: C13H15ClN2O2S
• Molecular Mass: 298.7884
• Monoisotopic Mass: 298.05427641
• SMILES: c12c(sc(n1)NCC1OCCC1)c(ccc2OC)Cl
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCC1CCCO1)Cl
• InChI: InChI=1S/C13H15ClN2O2S/c1-17-10-5-4-9(14)12-11(10)16-13(19-12)15-7-8-3-2-6-18-8/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
• InChIKey: GZZGAKLJXTZZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 7-chloro-4-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 7-chloro-4-methoxy-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986969
• PubChem SID: 162098657
• PubChem CID: 43969135

CALCULATED PROPERTIES

• Acid pKa: 15.063203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1350775
• LogD (pH = 7.4): 3.1354575
• Log P: 3.1354623
• Molar Refractivity: 76.3185 cm^3
• Polarizability: 30.35011 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.083

Product Information

• Purity: 95%