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

• ChemBase ID: 49955
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: C(=O)(NCc1ncccc1)CN.Cl
• Canonical SMILES: NCC(=O)NCc1ccccn1.Cl
• InChI: InChI=1S/C8H11N3O.ClH/c9-5-8(12)11-6-7-3-1-2-4-10-7;/h1-4H,5-6,9H2,(H,11,12);1H
• InChIKey: VBJQZTMKJYDUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(pyridin-2-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(pyridin-2-ylmethyl)acetamide hydrochloride
• Synonyms: 2-Amino-N-(2-pyridinylmethyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13562787
• PubChem SID: 162054718
• PubChem CID: 56832230

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false