2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-7-yl)acetohydrazide

• ChemBase ID: 60275
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: O1c2c(CCC1(C)C)ccc(c2)CC(=O)NN
• Canonical SMILES: NNC(=O)Cc1ccc2c(c1)OC(CC2)(C)C
• InChI: InChI=1S/C13H18N2O2/c1-13(2)6-5-10-4-3-9(7-11(10)17-13)8-12(16)15-14/h3-4,7H,5-6,8,14H2,1-2H3,(H,15,16)
• InChIKey: ASUHWVBRUYEVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-7-yl)acetohydrazide
• IUPAC Traditional name: 2-(2,2-dimethyl-3,4-dihydro-1-benzopyran-7-yl)acetohydrazide
• Synonyms: 2-(2,2-Dimethyl-3,4-dihydro-2H-chromen-7-yl)-acetohydrazide

Database IDs

• MDL Number: MFCD19103319
• PubChem SID: 162026016
• PubChem CID: 53216201

CALCULATED PROPERTIES

• Acid pKa: 12.782488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5297403
• LogD (pH = 7.4): 1.5314894
• Log P: 1.5315135
• Molar Refractivity: 67.1027 cm^3
• Polarizability: 25.719793 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false