5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

• ChemBase ID: 261334
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c12c(OCCNC1C)cccc2.Cl
• Canonical SMILES: CC1NCCOc2c1cccc2.Cl
• InChI: InChI=1S/C10H13NO.ClH/c1-8-9-4-2-3-5-10(9)12-7-6-11-8;/h2-5,8,11H,6-7H2,1H3;1H
• InChIKey: WWLCOFYQTYVWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
• IUPAC Traditional name: 5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
• Synonyms: 5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

Database IDs

• MDL Number: MFCD12912858
• PubChem SID: 164317244
• PubChem CID: 45791772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3946329
• LogD (pH = 7.4): 0.11186066
• Log P: 1.6189735
• Molar Refractivity: 48.219 cm^3
• Polarizability: 19.17448 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.814

Product Information

• Purity: 95%