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

• ChemBase ID: 118214
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: c1(nc2c(s1)cccc2)NCCCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H19N3OS/c1-2-5-13-12(4-1)16-14(19-13)15-6-3-7-17-8-10-18-11-9-17/h1-2,4-5H,3,6-11H2,(H,15,16)
• InChIKey: DHODYHOCFRJWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443468
• PubChem SID: 162098080
• PubChem CID: 16770179

CALCULATED PROPERTIES

• Acid pKa: 15.638006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.031885
• LogD (pH = 7.4): 2.0715714
• Log P: 2.1306038
• Molar Refractivity: 78.7548 cm^3
• Polarizability: 31.129072 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Partition Coefficient: 1.853
• Hydrophobicity(logP): 3.113

Product Information

• Purity: 95%; 95+%