2,3,4,5-tetrahydro-1-benzoxepin-5-amine

• ChemBase ID: 267079
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12c(OCCCC1N)cccc2
• Canonical SMILES: NC1CCCOc2c1cccc2
• InChI: InChI=1S/C10H13NO/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6,9H,3,5,7,11H2
• InChIKey: QJQARXIEBJBMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1-benzoxepin-5-amine
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1-benzoxepin-5-amine
• Synonyms: 2,3,4,5-tetrahydro-1-benzoxepin-5-amine

Database IDs

• MDL Number: MFCD11206491
• PubChem SID: 164322989
• PubChem CID: 15619698

CALCULATED PROPERTIES

• Polarizability: 19.174534 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5473326
• LogD (pH = 7.4): -0.40626118
• Log P: 1.4069076
• Molar Refractivity: 48.2058 cm^3

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.517

Product Information

• Purity: 95%