2-amino-N-(pyridin-4-ylmethyl)acetamide hydrochloride

• ChemBase ID: 49981
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: C(=O)(NCc1ccncc1)CN.Cl
• Canonical SMILES: NCC(=O)NCc1ccncc1.Cl
• InChI: InChI=1S/C8H11N3O.ClH/c9-5-8(12)11-6-7-1-3-10-4-2-7;/h1-4H,5-6,9H2,(H,11,12);1H
• InChIKey: LUVRTGRGASBZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(pyridin-4-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(pyridin-4-ylmethyl)acetamide hydrochloride
• Synonyms: 2-Amino-N-(4-pyridinylmethyl)acetamide hydrochloride; 2-amino-N-(pyridin-4-ylmethyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13562804
• PubChem SID: 162054744
• PubChem CID: 47002471

CALCULATED PROPERTIES

• Acid pKa: 14.945131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8264213
• LogD (pH = 7.4): -2.03515
• Log P: -1.2239414
• Molar Refractivity: 45.178 cm^3
• Polarizability: 17.686125 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): -1.221

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%