8-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride

• ChemBase ID: 242260
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c12c(ccc(c1)OC)CCNCC2C.Cl
• Canonical SMILES: COc1ccc2c(c1)C(C)CNCC2.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-9-8-13-6-5-10-3-4-11(14-2)7-12(9)10;/h3-4,7,9,13H,5-6,8H2,1-2H3;1H
• InChIKey: CVBITPSTKJTAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
• IUPAC Traditional name: 8-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
• Synonyms: 8-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride

Database IDs

• MDL Number: MFCD22566011
• PubChem SID: 164298170
• PubChem CID: 71756975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1582346
• LogD (pH = 7.4): -0.56814146
• Log P: 2.067446
• Molar Refractivity: 58.3054 cm^3
• Polarizability: 22.707325 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.442

Product Information

• Purity: 95%