[(5-bromo-1H-indol-3-yl)methyl]dimethylamine

• ChemBase ID: 144582
• Molecular Formular: C11H13BrN2
• Molecular Mass: 253.13832
• Monoisotopic Mass: 252.02621043
• SMILES: CN(C)Cc1c[nH]c2c1cc(cc2)Br
• Canonical SMILES: CN(Cc1c[nH]c2c1cc(Br)cc2)C
• InChI: InChI=1S/C11H13BrN2/c1-14(2)7-8-6-13-11-4-3-9(12)5-10(8)11/h3-6,13H,7H2,1-2H3
• InChIKey: FSERHDPEOFYMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-1H-indol-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(5-bromo-1H-indol-3-yl)methyl]dimethylamine
• Synonyms: 5-Bromogramine; 5-溴芦竹碱

Database IDs

• CAS Number: 830-93-3
• MDL Number: MFCD00055980
• PubChem SID: 24891870; 162238794
• PubChem CID: 13249

CALCULATED PROPERTIES

• Acid pKa: 15.883113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.50815445
• LogD (pH = 7.4): 0.9793486
• Log P: 2.7821572
• Molar Refractivity: 63.31 cm^3
• Polarizability: 25.23411 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C11H13BrN2