2-[4-(adamantan-1-yl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 249594
• Molecular Formular: C15H18N2S
• Molecular Mass: 258.38182
• Monoisotopic Mass: 258.11906959
• SMILES: C12(c3nc(sc3)CC#N)CC3CC(C1)CC(C2)C3
• Canonical SMILES: N#CCc1scc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C15H18N2S/c16-2-1-14-17-13(9-18-14)15-6-10-3-11(7-15)5-12(4-10)8-15/h9-12H,1,3-8H2
• InChIKey: KKWHZLLDUUVCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(adamantan-1-yl)-1,3-thiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(adamantan-1-yl)-1,3-thiazol-2-yl]acetonitrile
• Synonyms: [4-(1-adamantyl)-1,3-thiazol-2-yl]acetonitrile

Database IDs

• MDL Number: MFCD06655934
• PubChem SID: 164305504
• PubChem CID: 4962516

CALCULATED PROPERTIES

• Acid pKa: 11.112284
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4397545
• LogD (pH = 7.4): 3.4396884
• Log P: 3.4397728
• Molar Refractivity: 71.3666 cm^3
• Polarizability: 27.774593 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.156

Product Information

• Purity: 95%