6-(morpholine-4-carbonyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 11019
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c1(nc2c(s1)cc(C(=O)N1CCOCC1)cc2)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C12H13N3O2S/c13-12-14-9-2-1-8(7-10(9)18-12)11(16)15-3-5-17-6-4-15/h1-2,7H,3-6H2,(H2,13,14)
• InChIKey: CPMGZDOJDNJHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 328285-82-1
• MDL Number: MFCD01056263
• PubChem SID: 160974326
• PubChem CID: 690847

CALCULATED PROPERTIES

• Acid pKa: 16.242165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0309557
• LogD (pH = 7.4): 1.048065
• Log P: 1.0482877
• Molar Refractivity: 69.2487 cm^3
• Polarizability: 26.93498 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false