4-butoxy-N-[(hydrazinecarbonyl)methyl]benzamide

• ChemBase ID: 113206
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: C(=O)(NCC(=O)NN)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)NCC(=O)NN
• InChI: InChI=1S/C13H19N3O3/c1-2-3-8-19-11-6-4-10(5-7-11)13(18)15-9-12(17)16-14/h4-7H,2-3,8-9,14H2,1H3,(H,15,18)(H,16,17)
• InChIKey: SWPYRTBUMQACSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-N-[(hydrazinecarbonyl)methyl]benzamide
• IUPAC Traditional name: 4-butoxy-N-[(hydrazinecarbonyl)methyl]benzamide
• Synonyms: 4-Butoxy-N-hydrazinocarbonylmethyl-benzamide

Database IDs

• MDL Number: MFCD00700679
• PubChem SID: 162098748
• PubChem CID: 2046427

CALCULATED PROPERTIES

• Acid pKa: 11.826253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5874052
• LogD (pH = 7.4): 0.5883283
• Log P: 0.58835495
• Molar Refractivity: 72.7608 cm^3
• Polarizability: 27.54603 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.915

Product Information

• Purity: 95+%