2-benzyl-6-nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 298148
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: c1ccc(cc1)CN1CCc2cc(ccc2C1)[N+](=O)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)CCN(C2)Cc1ccccc1.Cl
• InChI: InChI=1S/C16H16N2O2.ClH/c19-18(20)16-7-6-15-12-17(9-8-14(15)10-16)11-13-4-2-1-3-5-13;/h1-7,10H,8-9,11-12H2;1H
• InChIKey: SQNPMWFOPZXTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-6-nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 2-benzyl-6-nitro-3,4-dihydro-1H-isoquinoline hydrochloride
• Synonyms: 2-Benzyl-6-nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride; 2-苄基-6-硝基-1,2,3,4-四氢异喹啉盐酸盐

Database IDs

• MDL Number: MFCD17015036
• PubChem SID: 180683679
• PubChem CID: 56776484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2233229
• LogD (pH = 7.4): 2.9776278
• Log P: 3.6189885
• Molar Refractivity: 78.8434 cm^3
• Polarizability: 29.856995 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%