N-(3-aminocyclobutyl)-6-methylpyridine-2-carboxamide dihydrochloride

• ChemBase ID: 274266
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: C(=O)(NC1CC(C1)N)c1nc(ccc1)C.Cl.Cl
• Canonical SMILES: NC1CC(C1)NC(=O)c1cccc(n1)C.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c1-7-3-2-4-10(13-7)11(15)14-9-5-8(12)6-9;;/h2-4,8-9H,5-6,12H2,1H3,(H,14,15);2*1H
• InChIKey: RVKXUBHRCQVWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminocyclobutyl)-6-methylpyridine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-(3-aminocyclobutyl)-6-methylpyridine-2-carboxamide dihydrochloride
• Synonyms: N-(3-aminocyclobutyl)-6-methylpyridine-2-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD18838772
• PubChem SID: 164330176
• PubChem CID: 54593104

CALCULATED PROPERTIES

• Acid pKa: 14.786058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3898852
• LogD (pH = 7.4): -2.6562243
• Log P: -0.3819449
• Molar Refractivity: 57.1477 cm^3
• Polarizability: 22.198212 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 1.223

Product Information

• Purity: 95%