1,4-dioxane-2-carbohydrazide

• ChemBase ID: 285363
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: C(=O)(C1OCCOC1)NN
• Canonical SMILES: NNC(=O)C1COCCO1
• InChI: InChI=1S/C5H10N2O3/c6-7-5(8)4-3-9-1-2-10-4/h4H,1-3,6H2,(H,7,8)
• InChIKey: SBUPBLSDZSZQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxane-2-carbohydrazide
• IUPAC Traditional name: 1,4-dioxane-2-carbohydrazide
• Synonyms: 1,4-dioxane-2-carbohydrazide

Database IDs

• MDL Number: MFCD11645181
• PubChem SID: 180670894
• PubChem CID: 43348498

CALCULATED PROPERTIES

• Acid pKa: 12.09487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5096246
• LogD (pH = 7.4): -1.5074657
• Log P: -1.5074297
• Molar Refractivity: 34.2232 cm^3
• Polarizability: 13.358953 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): -1.755

Product Information

• Purity: 95%