1-[(2-amino-1,3-thiazol-4-yl)methyl]azepan-4-one

• ChemBase ID: 117888
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: n1c(scc1CN1CCC(=O)CCC1)N
• Canonical SMILES: O=C1CCCN(CC1)Cc1csc(n1)N
• InChI: InChI=1S/C10H15N3OS/c11-10-12-8(7-15-10)6-13-4-1-2-9(14)3-5-13/h7H,1-6H2,(H2,11,12)
• InChIKey: OCLUWQYNCKUTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-amino-1,3-thiazol-4-yl)methyl]azepan-4-one
• IUPAC Traditional name: 1-[(2-amino-1,3-thiazol-4-yl)methyl]azepan-4-one
• Synonyms: 1-[(2-amino-1,3-thiazol-4-yl)methyl]azepan-4-one dihydrochloride

Database IDs

• PubChem SID: 162106914
• PubChem CID: 49657936

CALCULATED PROPERTIES

• Acid pKa: 16.66412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34836814
• LogD (pH = 7.4): 0.77256525
• Log P: 0.7818558
• Molar Refractivity: 60.691 cm^3
• Polarizability: 23.022476 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0020

Product Information

• Purity: 95+%
• Salt Data: 2 HCl