4-(3-chloroadamantan-1-yl)-1,3-thiazol-2-amine

• ChemBase ID: 113257
• Molecular Formular: C13H17ClN2S
• Molecular Mass: 268.80548
• Monoisotopic Mass: 268.08009723
• SMILES: C12(c3nc(sc3)N)CC3(CC(C1)CC(C2)C3)Cl
• Canonical SMILES: Nc1scc(n1)C12CC3CC(C1)CC(C2)(C3)Cl
• InChI: InChI=1S/C13H17ClN2S/c14-13-4-8-1-9(5-13)3-12(2-8,7-13)10-6-17-11(15)16-10/h6,8-9H,1-5,7H2,(H2,15,16)
• InChIKey: TXTLCPGTCAUVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloroadamantan-1-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-chloroadamantan-1-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(3-Chloro-adamantan-1-yl)-thiazol-2-ylamine

Database IDs

• CAS Number: 28599-75-9
• PubChem SID: 162098708
• PubChem CID: 3847334

CALCULATED PROPERTIES

• Acid pKa: 16.896414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1975055
• LogD (pH = 7.4): 3.2603722
• Log P: 3.2612395
• Molar Refractivity: 70.5093 cm^3
• Polarizability: 27.231962 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.999

Product Information

• Purity: 95+%