5,8-dichloro-7-nitro-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 53730
• Molecular Formular: C9H8Cl2N2O2
• Molecular Mass: 247.07802
• Monoisotopic Mass: 245.99628287
• SMILES: c1([N+](=O)[O-])c(c2c(c(c1)Cl)CCNC2)Cl
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(c2c1CCNC2)Cl
• InChI: InChI=1S/C9H8Cl2N2O2/c10-7-3-8(13(14)15)9(11)6-4-12-2-1-5(6)7/h3,12H,1-2,4H2
• InChIKey: QPTPFMNJFRVNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dichloro-7-nitro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5,8-dichloro-7-nitro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5,8-Dichloro-7-nitro-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD18157653
• PubChem SID: 162058493
• PubChem CID: 53396457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29656678
• LogD (pH = 7.4): 2.0289562
• Log P: 2.7195568
• Molar Refractivity: 59.5499 cm^3
• Polarizability: 22.333158 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%