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

• ChemBase ID: 69881
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C1NCCc2ccc(cc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)CNCC2
• InChI: InChI=1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2
• InChIKey: YPRWYZSUBZXORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-nitro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride; 7-Nitro-1,2,3,4-tetrahydroisoquinoline; 7-NITRO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE

Database IDs

• CAS Number: 42923-79-5
• MDL Number: MFCD07371494; MFCD04973400
• PubChem SID: 162035606
• PubChem CID: 6424833

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4626783
• LogD (pH = 7.4): 0.0906602
• Log P: 1.5114673
• Molar Refractivity: 48.9361 cm^3
• Polarizability: 18.433535 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.565

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl