4-(5-chloro-1,3-benzothiazol-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 270769
• Molecular Formular: C10H7ClN4S
• Molecular Mass: 250.70738
• Monoisotopic Mass: 250.00799492
• SMILES: c1(c2c([nH]nc2)N)nc2c(s1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(s2)c1cn[nH]c1N
• InChI: InChI=1S/C10H7ClN4S/c11-5-1-2-8-7(3-5)14-10(16-8)6-4-13-15-9(6)12/h1-4H,(H3,12,13,15)
• InChIKey: FMNHYWLOBGGFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1,3-benzothiazol-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(5-chloro-1,3-benzothiazol-2-yl)-2H-pyrazol-3-amine
• Synonyms: 4-(5-chloro-1,3-benzothiazol-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD12169542
• PubChem SID: 164326679
• PubChem CID: 43436833

CALCULATED PROPERTIES

• Acid pKa: 12.072265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3057797
• LogD (pH = 7.4): 2.3068135
• Log P: 2.3068357
• Molar Refractivity: 74.6762 cm^3
• Polarizability: 25.721247 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 2.866

Product Information

• Purity: 95%