N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 118232
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: c1(nc2c(s1)cccc2)NCCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H17N3OS/c1-2-4-12-11(3-1)15-13(18-12)14-5-6-16-7-9-17-10-8-16/h1-4H,5-10H2,(H,14,15)
• InChIKey: CLCGYZRZYNZLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD08442465
• PubChem SID: 162098496
• PubChem CID: 16769286

CALCULATED PROPERTIES

• Acid pKa: 15.081526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1750631
• LogD (pH = 7.4): 2.034641
• Log P: 2.070644
• Molar Refractivity: 73.8894 cm^3
• Polarizability: 29.286108 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.411

Product Information

• Purity: 95+%