8-amino-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid

• ChemBase ID: 249797
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(c(cc2c(c1)OCCCO2)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc2OCCCOc2cc1N
• InChI: InChI=1S/C10H11NO4/c11-7-5-9-8(4-6(7)10(12)13)14-2-1-3-15-9/h4-5H,1-3,11H2,(H,12,13)
• InChIKey: QOVNJNQSODQCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323204
• PubChem SID: 164305707
• PubChem CID: 4962691

CALCULATED PROPERTIES

• Acid pKa: 4.9363704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1691162
• LogD (pH = 7.4): -1.5741484
• Log P: 1.0249951
• Molar Refractivity: 53.8374 cm^3
• Polarizability: 20.02493 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.289

Product Information

• Purity: 95%