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

• ChemBase ID: 116127
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: c1(nc2c(s1)cc(N)cc2)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C12H16N4S/c1-15-4-6-16(7-5-15)12-14-10-3-2-9(13)8-11(10)17-12/h2-3,8H,4-7,13H2,1H3
• InChIKey: LIDFZJSMIUQYTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19105788
• PubChem SID: 162101483
• PubChem CID: 55025334

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.058694582
• LogD (pH = 7.4): 1.5758473
• Log P: 1.9239593
• Molar Refractivity: 71.7811 cm^3
• Polarizability: 27.87915 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.126

Product Information

• Purity: 95+%