2-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetic acid

• ChemBase ID: 268797
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)CCCc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CCCc2c1cccc2
• InChI: InChI=1S/C12H13NO3/c14-11-7-3-5-9-4-1-2-6-10(9)13(11)8-12(15)16/h1-2,4,6H,3,5,7-8H2,(H,15,16)
• InChIKey: SSZGBLVNQOUFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetic acid
• IUPAC Traditional name: (2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid
• Synonyms: 2-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD11213872
• PubChem SID: 164324707
• PubChem CID: 6625309

CALCULATED PROPERTIES

• Acid pKa: 4.0132017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19357418
• LogD (pH = 7.4): -1.8482119
• Log P: 1.3032368
• Molar Refractivity: 57.9874 cm^3
• Polarizability: 22.377188 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%