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

• ChemBase ID: 49696
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: c1(occc1)CNC(=O)CN.Cl
• Canonical SMILES: NCC(=O)NCc1ccco1.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c8-4-7(10)9-5-6-2-1-3-11-6;/h1-3H,4-5,8H2,(H,9,10);1H
• InChIKey: FOTSWFVQWMCZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(furan-2-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(furan-2-ylmethyl)acetamide hydrochloride
• Synonyms: 2-Amino-N-(2-furylmethyl)acetamide hydrochloride; 2-amino-N-(furan-2-ylmethyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD11858019
• PubChem SID: 162054459
• PubChem CID: 45791414

CALCULATED PROPERTIES

• Acid pKa: 12.864994
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4387686
• LogD (pH = 7.4): -1.7555829
• Log P: -0.94602233
• Molar Refractivity: 39.7258 cm^3
• Polarizability: 15.47923 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): -0.548

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl