5-(tert-butoxy)pyridine-2-carboximidamide hydrochloride

• ChemBase ID: 241143
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: n1c(C(=N)N)ccc(OC(C)(C)C)c1.Cl
• Canonical SMILES: NC(=N)c1ccc(cn1)OC(C)(C)C.Cl
• InChI: InChI=1S/C10H15N3O.ClH/c1-10(2,3)14-7-4-5-8(9(11)12)13-6-7;/h4-6H,1-3H3,(H3,11,12);1H
• InChIKey: BFJTUDSAROIDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butoxy)pyridine-2-carboximidamide hydrochloride
• IUPAC Traditional name: 5-(tert-butoxy)pyridine-2-carboximidamide hydrochloride
• Synonyms: 5-(tert-butoxy)pyridine-2-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD22565868
• PubChem SID: 164297053
• PubChem CID: 71756719

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.434551
• LogD (pH = 7.4): -0.74134964
• Log P: 0.95818055
• Molar Refractivity: 65.4704 cm^3
• Polarizability: 21.167929 Å^3
• Polar Surface Area: 71.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.318

Product Information

• Purity: 95%