2-(4-bromo-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 266311
• Molecular Formular: C14H13BrN2O
• Molecular Mass: 305.16982
• Monoisotopic Mass: 304.02112505
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)cc(c[nH]1)Br
• Canonical SMILES: Brc1c[nH]c(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C14H13BrN2O/c15-12-7-13(16-8-12)14(18)17-6-5-10-3-1-2-4-11(10)9-17/h1-4,7-8,16H,5-6,9H2
• InChIKey: FJRPKLCWQJJZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(4-bromo-1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[(4-bromo-1H-pyrrol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD10830405
• PubChem SID: 164322221
• PubChem CID: 18108221

CALCULATED PROPERTIES

• Acid pKa: 12.343696
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8042376
• LogD (pH = 7.4): 2.804233
• Log P: 2.8042378
• Molar Refractivity: 75.1111 cm^3
• Polarizability: 28.025974 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.058

Product Information

• Purity: 95%