4-chloro-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 116399
• Molecular Formular: C12H11ClN4S
• Molecular Mass: 278.76054
• Monoisotopic Mass: 278.03929505
• SMILES: n1c(sc2c1c(Cl)ccc2)NCCn1nccc1
• Canonical SMILES: Clc1cccc2c1nc(s2)NCCn1cccn1
• InChI: InChI=1S/C12H11ClN4S/c13-9-3-1-4-10-11(9)16-12(18-10)14-6-8-17-7-2-5-15-17/h1-5,7H,6,8H2,(H,14,16)
• InChIKey: HSEJFEJGRJWHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-chloro-N-[2-(pyrazol-1-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: 4-chloro-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631730
• PubChem SID: 162101717
• PubChem CID: 45496462

CALCULATED PROPERTIES

• Acid pKa: 14.915718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1035361
• LogD (pH = 7.4): 3.104118
• Log P: 3.1041255
• Molar Refractivity: 84.593 cm^3
• Polarizability: 28.652653 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.151

Product Information

• Purity: 95+%