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

• ChemBase ID: 24533
• Molecular Formular: C13H18N2S
• Molecular Mass: 234.36042
• Monoisotopic Mass: 234.11906959
• SMILES: C12(c3nc(sc3)N)CC3CC(C2)CC(C1)C3
• Canonical SMILES: Nc1scc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H18N2S/c14-12-15-11(7-16-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2,(H2,14,15)
• InChIKey: JVJWJUQLRDIVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(adamantan-1-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(1-Adamantyl)-1,3-thiazol-2-amine; 4-(1-Adamantyl)-2-thiazolamine; 4-(1-Adamantyl)-2-aminothiazole; 4-(1-金刚烷基)-2-氨基噻唑

Database IDs

• CAS Number: 19735-74-1
• MDL Number: MFCD00180700
• PubChem SID: 160987840
• PubChem CID: 616434

CALCULATED PROPERTIES

• Acid pKa: 16.898878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1577313
• LogD (pH = 7.4): 3.2209816
• Log P: 3.221855
• Molar Refractivity: 65.7762 cm^3
• Polarizability: 25.379442 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.477

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%