2-(morpholin-4-yl)-1,3-benzothiazol-6-amine

• ChemBase ID: 244999
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: c1(nc2c(s1)cc(N)cc2)N1CCOCC1
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)N1CCOCC1
• InChI: InChI=1S/C11H13N3OS/c12-8-1-2-9-10(7-8)16-11(13-9)14-3-5-15-6-4-14/h1-2,7H,3-6,12H2
• InChIKey: XNMBVXZHRNOPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-1,3-benzothiazol-6-amine
• IUPAC Traditional name: 2-(morpholin-4-yl)-1,3-benzothiazol-6-amine
• Synonyms: 2-morpholin-4-yl-1,3-benzothiazol-6-amine

Database IDs

• MDL Number: MFCD06385031
• PubChem SID: 164300909
• PubChem CID: 2608752

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8546588
• LogD (pH = 7.4): 1.8582927
• Log P: 1.8583392
• Molar Refractivity: 64.8055 cm^3
• Polarizability: 25.201387 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.992

Product Information

• Purity: 95%