{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}methanimidamide hydrochloride

• ChemBase ID: 260310
• Molecular Formular: C7H12ClN3OS
• Molecular Mass: 221.70768
• Monoisotopic Mass: 221.0389607
• SMILES: c1(c(onc1C)C)CSC(=N)N.Cl
• Canonical SMILES: NC(=N)SCc1c(C)noc1C.Cl
• InChI: InChI=1S/C7H11N3OS.ClH/c1-4-6(3-12-7(8)9)5(2)11-10-4;/h3H2,1-2H3,(H3,8,9);1H
• InChIKey: HVRLCQPOXGURJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}methanimidamide hydrochloride
• IUPAC Traditional name: [(dimethyl-1,2-oxazol-4-yl)methyl]sulfanylmethanimidamide hydrochloride
• Synonyms: {[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}methanimidamide hydrochloride

Database IDs

• MDL Number: MFCD12197168
• PubChem SID: 164316220
• PubChem CID: 45791545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6848336
• LogD (pH = 7.4): -1.6102871
• Log P: 0.72963256
• Molar Refractivity: 60.8243 cm^3
• Polarizability: 18.501951 Å^3
• Polar Surface Area: 75.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.439

Product Information

• Purity: 95%