2-amino-N-methyl-N-(pyridin-3-ylmethyl)acetamide dihydrochloride

• ChemBase ID: 267585
• Molecular Formular: C9H15Cl2N3O
• Molecular Mass: 252.1409
• Monoisotopic Mass: 251.05921748
• SMILES: C(=O)(N(Cc1cnccc1)C)CN.Cl.Cl
• Canonical SMILES: NCC(=O)N(Cc1cccnc1)C.Cl.Cl
• InChI: InChI=1S/C9H13N3O.2ClH/c1-12(9(13)5-10)7-8-3-2-4-11-6-8;;/h2-4,6H,5,7,10H2,1H3;2*1H
• InChIKey: PFUFDFDWAIHNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-N-(pyridin-3-ylmethyl)acetamide dihydrochloride
• IUPAC Traditional name: 2-amino-N-methyl-N-(pyridin-3-ylmethyl)acetamide dihydrochloride
• Synonyms: 2-amino-N-methyl-N-(pyridin-3-ylmethyl)acetamide dihydrochloride

Database IDs

• MDL Number: MFCD16547587
• PubChem SID: 164323495
• PubChem CID: 47003046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.56045
• LogD (pH = 7.4): -1.805087
• Log P: -1.0002654
• Molar Refractivity: 50.0747 cm^3
• Polarizability: 19.525787 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): -0.968

Product Information

• Purity: 95%