1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane hydrochloride

• ChemBase ID: 251970
• Molecular Formular: C10H18ClN3O3S
• Molecular Mass: 295.78622
• Monoisotopic Mass: 295.07574013
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCNCCC1.Cl
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCNCCC1)C.Cl
• InChI: InChI=1S/C10H17N3O3S.ClH/c1-8-10(9(2)16-12-8)17(14,15)13-6-3-4-11-5-7-13;/h11H,3-7H2,1-2H3;1H
• InChIKey: GHYSEZSMMCGHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-1,4-diazepane hydrochloride
• Synonyms: 1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD07838468
• PubChem SID: 164307880
• PubChem CID: 16278612

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.214285
• LogD (pH = 7.4): -1.4802591
• Log P: -0.75386304
• Molar Refractivity: 64.8133 cm^3
• Polarizability: 25.223751 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.042

Product Information

• Purity: 95%
• Salt Data: HCl