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

• ChemBase ID: 113240
• Molecular Formular: C14H20N2S
• Molecular Mass: 248.387
• Monoisotopic Mass: 248.13471965
• SMILES: n1c(scc1CC12CC3CC(C2)CC(C1)C3)N
• Canonical SMILES: Nc1scc(n1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H20N2S/c15-13-16-12(8-17-13)7-14-4-9-1-10(5-14)3-11(2-9)6-14/h8-11H,1-7H2,(H2,15,16)
• InChIKey: LANJJRUDAXCWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-ylmethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(adamantan-1-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: 4-Adamantan-1-ylmethyl-thiazol-2-ylamine

Database IDs

• CAS Number: 28599-72-6
• MDL Number: MFCD01791152
• PubChem SID: 162097868
• PubChem CID: 2836061

CALCULATED PROPERTIES

• Acid pKa: 16.948914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0673108
• LogD (pH = 7.4): 3.1532674
• Log P: 3.154489
• Molar Refractivity: 70.3254 cm^3
• Polarizability: 27.218988 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.018

Product Information

• Purity: 95%; 95+%