5-(adamantan-1-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 12580
• Molecular Formular: C12H17N3S
• Molecular Mass: 235.34848
• Monoisotopic Mass: 235.11431856
• SMILES: C12CC3CC(C1)(CC(C2)C3)c1nnc(s1)N
• Canonical SMILES: Nc1nnc(s1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H17N3S/c13-11-15-14-10(16-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H2,13,15)
• InChIKey: FBIPRWDBYYCKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(adamantan-1-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(adamantan-1-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Adamantan-1-yl-[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 26526-57-8
• MDL Number: MFCD01826851
• PubChem SID: 160975887
• PubChem CID: 704888

CALCULATED PROPERTIES

• Acid pKa: 14.90402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3297877
• LogD (pH = 7.4): 2.3298025
• Log P: 2.3298028
• Molar Refractivity: 65.7482 cm^3
• Polarizability: 24.53924 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.642

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%