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

• ChemBase ID: 257585
• Molecular Formular: C8H13Cl2N3O
• Molecular Mass: 238.11432
• Monoisotopic Mass: 237.04356741
• SMILES: C(=O)(NCc1ncccc1)CN.Cl.Cl
• Canonical SMILES: NCC(=O)NCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C8H11N3O.2ClH/c9-5-8(12)11-6-7-3-1-2-4-10-7;;/h1-4H,5-6,9H2,(H,11,12);2*1H
• InChIKey: JCSSHCMZWORLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505495
• PubChem SID: 164313495
• PubChem CID: 42945031

CALCULATED PROPERTIES

• Acid pKa: 13.56453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6532166
• LogD (pH = 7.4): -1.9522655
• Log P: -1.1424695
• Molar Refractivity: 44.6558 cm^3
• Polarizability: 17.687212 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): -1.221

Product Information

• Purity: 95%