2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylic acid

• ChemBase ID: 256934
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1c2c(cc(C(=O)O)cc2)CCCC1=O
• Canonical SMILES: O=C1CCCc2c(N1)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H11NO3/c13-10-3-1-2-7-6-8(11(14)15)4-5-9(7)12-10/h4-6H,1-3H2,(H,12,13)(H,14,15)
• InChIKey: WVABYIKIASMFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylic acid
• IUPAC Traditional name: 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
• Synonyms: 2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylic acid

Database IDs

• MDL Number: MFCD10006181
• PubChem SID: 164312844
• PubChem CID: 18071326

CALCULATED PROPERTIES

• Acid pKa: 4.1334767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23693651
• LogD (pH = 7.4): -1.4588269
• Log P: 1.6187705
• Molar Refractivity: 56.0431 cm^3
• Polarizability: 20.51725 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 1.742

Product Information

• Purity: 95%