8-bromo-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 36035
• Molecular Formular: C12H13BrN2
• Molecular Mass: 265.14902
• Monoisotopic Mass: 264.02621043
• SMILES: C1Cc2[nH]c3ccc(cc3c2CN1C)Br
• Canonical SMILES: CN1Cc2c(CC1)[nH]c1c2cc(Br)cc1
• InChI: InChI=1S/C12H13BrN2/c1-15-5-4-12-10(7-15)9-6-8(13)2-3-11(9)14-12/h2-3,6,14H,4-5,7H2,1H3
• InChIKey: HFILMDDJKHXWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 8-bromo-2-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 8-Bromo-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• CAS Number: 5055-01-6
• MDL Number: MFCD00266736
• PubChem SID: 160999342
• PubChem CID: 199816

CALCULATED PROPERTIES

• Acid pKa: 15.826517
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8732898
• LogD (pH = 7.4): 2.495304
• Log P: 2.5133455
• Molar Refractivity: 66.6075 cm^3
• Polarizability: 26.271183 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds