4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzohydrazide

• ChemBase ID: 43085
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: C(=O)(c1ccc(c2cc3c(OCCCO3)cc2)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C16H16N2O3/c17-18-16(19)12-4-2-11(3-5-12)13-6-7-14-15(10-13)21-9-1-8-20-14/h2-7,10H,1,8-9,17H2,(H,18,19)
• InChIKey: PMKGRXVEIAIQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzohydrazide
• IUPAC Traditional name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzohydrazide
• Synonyms: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenecarbohydrazide; 4-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-benzenecarbohydrazide

Database IDs

• MDL Number: MFCD09152732
• PubChem SID: 162047848
• PubChem CID: 24213776

CALCULATED PROPERTIES

• Acid pKa: 14.362689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.746836
• LogD (pH = 7.4): 1.7477168
• Log P: 1.747728
• Molar Refractivity: 80.5795 cm^3
• Polarizability: 31.677074 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162 °C; 160-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%