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

• ChemBase ID: 117755
• Molecular Formular: C10H17N3S
• Molecular Mass: 211.32708
• Monoisotopic Mass: 211.11431856
• SMILES: n1c(scc1CN1CCCCCC1)N
• Canonical SMILES: Nc1scc(n1)CN1CCCCCC1
• InChI: InChI=1S/C10H17N3S/c11-10-12-9(8-14-10)7-13-5-3-1-2-4-6-13/h8H,1-7H2,(H2,11,12)
• InChIKey: ZCBKPRJKVXIJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17386-11-7
• MDL Number: MFCD08729245
• PubChem SID: 162102560
• PubChem CID: 16227683

CALCULATED PROPERTIES

• Acid pKa: 16.67378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6535247
• LogD (pH = 7.4): 1.108947
• Log P: 1.8051661
• Molar Refractivity: 60.2036 cm^3
• Polarizability: 22.920921 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.593
• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%; 95+%