N-(3-methoxypropyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 279650
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: c1(nc2c(s1)cccc2)NCCCOC
• Canonical SMILES: COCCCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C11H14N2OS/c1-14-8-4-7-12-11-13-9-5-2-3-6-10(9)15-11/h2-3,5-6H,4,7-8H2,1H3,(H,12,13)
• InChIKey: NAWHQLGVAYDVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(3-methoxypropyl)-1,3-benzothiazol-2-amine
• Synonyms: N-(3-methoxypropyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD08444689
• PubChem SID: 164335560
• PubChem CID: 16228141

CALCULATED PROPERTIES

• Acid pKa: 15.591732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2804546
• LogD (pH = 7.4): 2.2834458
• Log P: 2.2834842
• Molar Refractivity: 62.7047 cm^3
• Polarizability: 24.804981 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.984

Product Information

• Purity: 95%