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

• ChemBase ID: 68310
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: C1NCCc2ccc(cc12)[N+](=O)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)CNCC2.Cl
• InChI: InChI=1S/C9H10N2O2.ClH/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9;/h1-2,5,10H,3-4,6H2;1H
• InChIKey: KGIXLJRTYZOUCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 7-nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 7-Nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride; 7-NITRO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE HYDROCHLORIDE; 7-Nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride; 7-硝基-1,2,3,4-四氢异喹啉盐酸盐

Database IDs

• CAS Number: 99365-69-2
• MDL Number: MFCD07371494
• PubChem SID: 162034042
• PubChem CID: 13521670

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

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 1.338

Safety Information

• Storage Warning: Harmful/Irritant/Hygroscopic/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 95+%; 97%; 97+%