3-amino-N-(pyridin-3-ylmethyl)propanamide dihydrochloride

• ChemBase ID: 262821
• Molecular Formular: C9H15Cl2N3O
• Molecular Mass: 252.1409
• Monoisotopic Mass: 251.05921748
• SMILES: C(=O)(NCc1cnccc1)CCN.Cl.Cl
• Canonical SMILES: NCCC(=O)NCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C9H13N3O.2ClH/c10-4-3-9(13)12-7-8-2-1-5-11-6-8;;/h1-2,5-6H,3-4,7,10H2,(H,12,13);2*1H
• InChIKey: UQYSADUDHWMLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(pyridin-3-ylmethyl)propanamide dihydrochloride
• IUPAC Traditional name: 3-amino-N-(pyridin-3-ylmethyl)propanamide dihydrochloride
• Synonyms: 3-amino-N-(pyridin-3-ylmethyl)propanamide dihydrochloride

Database IDs

• MDL Number: MFCD13195888
• PubChem SID: 164318731
• PubChem CID: 45792167

CALCULATED PROPERTIES

• Acid pKa: 15.289688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9935706
• LogD (pH = 7.4): -2.699491
• Log P: -0.9869287
• Molar Refractivity: 49.8774 cm^3
• Polarizability: 19.52582 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.92

Product Information

• Purity: 95%