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

• ChemBase ID: 243568
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: [N+](=O)(c1c2c(CNCC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1CCNC2
• InChI: InChI=1S/C9H10N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-3,10H,4-6H2
• InChIKey: YJNKVSVKLAVIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41959-45-9
• MDL Number: MFCD06804518
• PubChem SID: 164299478
• PubChem CID: 11379906

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4708102
• LogD (pH = 7.4): 0.073708974
• Log P: 1.5114673
• Molar Refractivity: 48.9361 cm^3
• Polarizability: 18.435408 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.338

Product Information

• Purity: 95%; 98%