3-(2-amino-1,3-thiazol-4-yl)benzonitrile

• ChemBase ID: 242146
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: n1c(csc1N)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1csc(n1)N
• InChI: InChI=1S/C10H7N3S/c11-5-7-2-1-3-8(4-7)9-6-14-10(12)13-9/h1-4,6H,(H2,12,13)
• InChIKey: YRRQAALAOMOXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)benzonitrile
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)benzonitrile
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)benzonitrile

Database IDs

• MDL Number: MFCD03407827
• PubChem SID: 164298056
• PubChem CID: 2756558

CALCULATED PROPERTIES

• Acid pKa: 16.698803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3612006
• LogD (pH = 7.4): 2.3763378
• Log P: 2.3765345
• Molar Refractivity: 55.9259 cm^3
• Polarizability: 22.009672 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.781

Product Information

• Purity: 95%