1-(bromomethyl)-7-methoxy-3H,4H,9H-pyrido[3,4-b]indole hydrobromide

• ChemBase ID: 107044
• Molecular Formular: C13H14Br2N2O
• Molecular Mass: 374.07106
• Monoisotopic Mass: 371.94728708
• SMILES: Br.COc1cc2c(cc1)c1c([nH]2)C(=NCC1)CBr
• Canonical SMILES: BrCC1=NCCc2c1[nH]c1c2ccc(c1)OC.Br
• InChI: InChI=1S/C13H13BrN2O.BrH/c1-17-8-2-3-9-10-4-5-15-12(7-14)13(10)16-11(9)6-8;/h2-3,6,16H,4-5,7H2,1H3;1H
• InChIKey: ZZDWFMHTUGYVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-7-methoxy-3H,4H,9H-pyrido[3,4-b]indole hydrobromide
• IUPAC Traditional name: 1-(bromomethyl)-7-methoxy-3H,4H,9H-pyrido[3,4-b]indole hydrobromide
• Synonyms: BROMOHARMALINE, HYDROBROMIDE

Database IDs

• PubChem SID: 162106065
• PubChem CID: 25113264

CALCULATED PROPERTIES

• Acid pKa: 14.825936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.057735
• LogD (pH = 7.4): 2.3847816
• Log P: 2.3910503
• Molar Refractivity: 71.8881 cm^3
• Polarizability: 27.929604 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202338

MP Biomedicals Rare Chemical collection