diethyl({2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl})amine

• ChemBase ID: 117642
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: n1c(sc2c1cc(cc2)OC)NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1nc2c(s1)ccc(c2)OC)CC
• InChI: InChI=1S/C14H21N3OS/c1-4-17(5-2)9-8-15-14-16-12-10-11(18-3)6-7-13(12)19-14/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
• InChIKey: YAWIVICBQFRIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl})amine
• IUPAC Traditional name: diethyl({2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl})amine
• Synonyms: N,N-diethyl-N'-(5-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-diamine

Database IDs

• MDL Number: MFCD16631828
• PubChem SID: 162091102
• PubChem CID: 45496636

CALCULATED PROPERTIES

• Acid pKa: 15.180754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43370554
• LogD (pH = 7.4): 1.08017
• Log P: 2.845089
• Molar Refractivity: 80.7753 cm^3
• Polarizability: 31.841875 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.52

Product Information

• Purity: 95+%