2H,3H,4H,5H-naphtho[1,2-b]oxepin-5-amine hydrochloride

• ChemBase ID: 236108
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: c12c(ccc3c1cccc3)C(N)CCCO2.Cl
• Canonical SMILES: NC1CCCOc2c1ccc1c2cccc1.Cl
• InChI: InChI=1S/C14H15NO.ClH/c15-13-6-3-9-16-14-11-5-2-1-4-10(11)7-8-12(13)14;/h1-2,4-5,7-8,13H,3,6,9,15H2;1H
• InChIKey: DIUMNUSDBMJYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,5H-naphtho[1,2-b]oxepin-5-amine hydrochloride
• IUPAC Traditional name: 2H,3H,4H,5H-naphtho[1,2-b]oxepin-5-amine hydrochloride
• Synonyms: 2H,3H,4H,5H-naphtho[1,2-b]oxepin-5-amine hydrochloride

Database IDs

• MDL Number: MFCD22196514
• PubChem SID: 164292018
• PubChem CID: 71755641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5484993
• LogD (pH = 7.4): 0.63291407
• Log P: 2.3963842
• Molar Refractivity: 64.656 cm^3
• Polarizability: 26.76588 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.691

Product Information

• Purity: 95%