2-(cyclopropylamino)-2-(pyridin-4-yl)propanamide dihydrochloride

• ChemBase ID: 242961
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: C(C(=O)N)(NC1CC1)(c1ccncc1)C.Cl.Cl
• Canonical SMILES: NC(=O)C(c1ccncc1)(NC1CC1)C.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c1-11(10(12)15,14-9-2-3-9)8-4-6-13-7-5-8;;/h4-7,9,14H,2-3H2,1H3,(H2,12,15);2*1H
• InChIKey: DANSQVVSGIGKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)-2-(pyridin-4-yl)propanamide dihydrochloride
• IUPAC Traditional name: 2-(cyclopropylamino)-2-(pyridin-4-yl)propanamide dihydrochloride
• Synonyms: 2-(cyclopropylamino)-2-(pyridin-4-yl)propanamide dihydrochloride

Database IDs

• MDL Number: MFCD22578556
• PubChem SID: 164298871
• PubChem CID: 71757126

CALCULATED PROPERTIES

• Acid pKa: 15.61104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0965416
• LogD (pH = 7.4): -0.4001298
• Log P: 0.09524962
• Molar Refractivity: 56.7257 cm^3
• Polarizability: 22.477642 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.473

Product Information

• Purity: 95%