2-amino-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 21557
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(C(=O)NCC2OCCC2)c(N)cccc1
• Canonical SMILES: O=C(c1ccccc1N)NCC1CCCO1
• InChI: InChI=1S/C12H16N2O2/c13-11-6-2-1-5-10(11)12(15)14-8-9-4-3-7-16-9/h1-2,5-6,9H,3-4,7-8,13H2,(H,14,15)
• InChIKey: GXJMUCRPBMVLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-amino-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 2-amino-N-(tetrahydrofuran-2-ylmethyl)benzamide; 2-Amino-N-(tetrahydro-2-furanylmethyl)benzamide

Database IDs

• CAS Number: 30646-49-2
• MDL Number: MFCD02032074
• PubChem SID: 160984864
• PubChem CID: 3135654

CALCULATED PROPERTIES

• Acid pKa: 15.377311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2863218
• LogD (pH = 7.4): 1.2872138
• Log P: 1.2872252
• Molar Refractivity: 62.9882 cm^3
• Polarizability: 23.478966 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.195

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%