methyl 8-amino-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

• ChemBase ID: 276757
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(c(cc2c(c1)OCCCO2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2OCCCOc2cc1N
• InChI: InChI=1S/C11H13NO4/c1-14-11(13)7-5-9-10(6-8(7)12)16-4-2-3-15-9/h5-6H,2-4,12H2,1H3
• InChIKey: SGDIIHAZEROKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-amino-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
• IUPAC Traditional name: methyl 8-amino-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
• Synonyms: methyl 8-amino-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

Database IDs

• MDL Number: MFCD12159788
• PubChem SID: 164332667
• PubChem CID: 54594340

CALCULATED PROPERTIES

• Acid pKa: 19.79608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.370592
• LogD (pH = 7.4): 1.3708854
• Log P: 1.3708891
• Molar Refractivity: 58.6065 cm^3
• Polarizability: 22.091808 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.235

Product Information

• Purity: 95%