{[7-(benzyloxy)-1H-indol-3-yl]methyl}dimethylamine

• ChemBase ID: 105070
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: CN(C)Cc1c[nH]c2c1cccc2OCc1ccccc1
• Canonical SMILES: CN(Cc1c[nH]c2c1cccc2OCc1ccccc1)C
• InChI: InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-16(15)9-6-10-17(18)21-13-14-7-4-3-5-8-14/h3-11,19H,12-13H2,1-2H3
• InChIKey: SUZMCIRGERDWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[7-(benzyloxy)-1H-indol-3-yl]methyl}dimethylamine
• IUPAC Traditional name: {[7-(benzyloxy)-1H-indol-3-yl]methyl}dimethylamine
• Synonyms: 7-(Benzyloxy)-3-[(dimethylamino)methyl]indole; N,N-Dimethyl-7-(phenylmethoxy)-1H-indole-3-methanamine; NSC 92544; 7-Benzyloxy-3[dimethyl-aminomethyl]indole; 7-BENZYLOXYGRAMINE; 7-Benzyloxygramine; 7-苄氧基-3-(二甲基氨甲基)吲哚; 7-苄氧基芦竹碱

Database IDs

• CAS Number: 94067-27-3
• MDL Number: MFCD00056919
• PubChem SID: 162091856; 24892160
• PubChem CID: 260807

CALCULATED PROPERTIES

• Acid pKa: 15.118372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23722084
• LogD (pH = 7.4): 1.630091
• Log P: 3.5802064
• Molar Refractivity: 86.763 cm^3
• Polarizability: 34.796738 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: analytical standard

DETAILS

MP Biomedicals - 02158331

Crystalline

Toronto Research Chemicals - B285961

Intermediate in the preparation of Tryptophan derivatives.

REFERENCES

• Nonhebel, H., et al.: J. Biol. Chem., 260, 12685 (1985)