5-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 118164
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c1(nc2c(s1)ccc(c2)OC)NCC1OCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(s2)NCC1CCCO1
• InChI: InChI=1S/C13H16N2O2S/c1-16-9-4-5-12-11(7-9)15-13(18-12)14-8-10-3-2-6-17-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,15)
• InChIKey: MXSHZSHSKRWVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-methoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 5-methoxy-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986963
• PubChem SID: 162089506
• PubChem CID: 43969129

CALCULATED PROPERTIES

• Acid pKa: 14.585712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.522985
• LogD (pH = 7.4): 2.5313103
• Log P: 2.5314176
• Molar Refractivity: 71.5137 cm^3
• Polarizability: 28.433472 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.532

Product Information

• Purity: 95+%