6,7,8-trimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 240935
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: c1(c(c2c(cc1OC)CCNCC2)OC)OC
• Canonical SMILES: COc1cc2CCNCCc2c(c1OC)OC
• InChI: InChI=1S/C13H19NO3/c1-15-11-8-9-4-6-14-7-5-10(9)12(16-2)13(11)17-3/h8,14H,4-7H2,1-3H3
• InChIKey: GXKGSTKQWIGJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,8-trimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 6,7,8-trimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• Synonyms: 6,7,8-trimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

Database IDs

• MDL Number: MFCD11203695
• PubChem SID: 164296845
• PubChem CID: 21824592

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.821598
• LogD (pH = 7.4): -0.99119914
• Log P: 1.3871306
• Molar Refractivity: 66.7602 cm^3
• Polarizability: 25.892326 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 1.304

Product Information

• Purity: 95%