2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetic acid hydrochloride

• ChemBase ID: 37575
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: C(=O)(O)CN1Cc2ccccc2OCC1.Cl
• Canonical SMILES: OC(=O)CN1CCOc2c(C1)cccc2.Cl
• InChI: InChI=1S/C11H13NO3.ClH/c13-11(14)8-12-5-6-15-10-4-2-1-3-9(10)7-12;/h1-4H,5-8H2,(H,13,14);1H
• InChIKey: KMDHTTVCGHYVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: 3,5-dihydro-2H-1,4-benzoxazepin-4-ylacetic acid hydrochloride
• Synonyms: 2,3-Dihydro-1,4-benzoxazepin-4(5H)-ylacetic acid hydrochloride

Database IDs

• MDL Number: MFCD12028216
• PubChem SID: 161000882
• PubChem CID: 46737008

CALCULATED PROPERTIES

• Acid pKa: 1.344396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6596338
• LogD (pH = 7.4): -1.6894399
• Log P: -1.6594156
• Molar Refractivity: 55.1795 cm^3
• Polarizability: 21.530586 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false