6-(tert-butylsulfanyl)pyridine-3-carboximidamide hydrochloride

• ChemBase ID: 241010
• Molecular Formular: C10H16ClN3S
• Molecular Mass: 245.77214
• Monoisotopic Mass: 245.07534621
• SMILES: c1(C(=N)N)cnc(SC(C)(C)C)cc1.Cl
• Canonical SMILES: NC(=N)c1ccc(nc1)SC(C)(C)C.Cl
• InChI: InChI=1S/C10H15N3S.ClH/c1-10(2,3)14-8-5-4-7(6-13-8)9(11)12;/h4-6H,1-3H3,(H3,11,12);1H
• InChIKey: KFJKVRWHKASHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tert-butylsulfanyl)pyridine-3-carboximidamide hydrochloride
• IUPAC Traditional name: 6-(tert-butylsulfanyl)pyridine-3-carboximidamide hydrochloride
• Synonyms: 6-(tert-butylsulfanyl)pyridine-3-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD22421798
• PubChem SID: 164296920
• PubChem CID: 71756683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7719468
• LogD (pH = 7.4): -0.6288447
• Log P: 1.6413423
• Molar Refractivity: 72.5992 cm^3
• Polarizability: 23.549145 Å^3
• Polar Surface Area: 62.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%