2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

• ChemBase ID: 252184
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H10N2O3/c10-11-9(12)6-1-2-7-8(5-6)14-4-3-13-7/h1-2,5H,3-4,10H2,(H,11,12)
• InChIKey: YENPHHQNXHYBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
• Synonyms: 2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

Database IDs

• CAS Number: 98953-13-0
• MDL Number: MFCD01536451
• PubChem SID: 164308094
• PubChem CID: 3936705

CALCULATED PROPERTIES

• Acid pKa: 14.134092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.039638348
• LogD (pH = 7.4): 0.04053147
• Log P: 0.04054294
• Molar Refractivity: 50.5779 cm^3
• Polarizability: 18.946499 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.364

Product Information

• Purity: 95%