5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 267178
• Molecular Formular: C9H9BrN2O2
• Molecular Mass: 257.08396
• Monoisotopic Mass: 255.98473954
• SMILES: [N+](=O)(c1c2c(c(cc1)Br)CCNC2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1CNCC2)Br
• InChI: InChI=1S/C9H9BrN2O2/c10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h1-2,11H,3-5H2
• InChIKey: WCDWDZBUTSPUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD16040148
• PubChem SID: 164323088
• PubChem CID: 10038065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4713307
• LogD (pH = 7.4): 1.2228895
• Log P: 2.28022
• Molar Refractivity: 57.5631 cm^3
• Polarizability: 21.341736 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%