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

• ChemBase ID: 242944
• Molecular Formular: C9H15Cl2N3O
• Molecular Mass: 252.1409
• Monoisotopic Mass: 251.05921748
• SMILES: C(C(=O)N)(c1ccncc1)(NC)C.Cl.Cl
• Canonical SMILES: CNC(c1ccncc1)(C(=O)N)C.Cl.Cl
• InChI: InChI=1S/C9H13N3O.2ClH/c1-9(11-2,8(10)13)7-3-5-12-6-4-7;;/h3-6,11H,1-2H3,(H2,10,13);2*1H
• InChIKey: INBYSOHVPDILJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578554
• PubChem SID: 164298854
• PubChem CID: 71757124

CALCULATED PROPERTIES

• Acid pKa: 15.578538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.775252
• LogD (pH = 7.4): -1.0435688
• Log P: -0.37031493
• Molar Refractivity: 49.5145 cm^3
• Polarizability: 19.523476 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -1.057

Product Information

• Purity: 95%