2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carbaldehyde

• ChemBase ID: 58327
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1c2c(ccc1C=O)OCCNC2
• Canonical SMILES: O=Cc1ccc2c(c1)CNCCO2
• InChI: InChI=1S/C10H11NO2/c12-7-8-1-2-10-9(5-8)6-11-3-4-13-10/h1-2,5,7,11H,3-4,6H2
• InChIKey: NRXCEWQBLXMIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carbaldehyde
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carbaldehyde
• Synonyms: 2,3,4,5-Tetrahydro-1,4-benzoxazepine-7-carbaldehyde

Database IDs

• MDL Number: MFCD15146463
• PubChem SID: 162063090
• PubChem CID: 46318330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8915561
• LogD (pH = 7.4): -0.21907416
• Log P: 0.9149008
• Molar Refractivity: 50.3842 cm^3
• Polarizability: 19.213533 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false