1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 67651
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: C1NCCc2ccccc12
• Canonical SMILES: N1CCc2c(C1)cccc2
• InChI: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
• InChIKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: tetrahydroisoquinoline
• Synonyms: 1,2,3,4-Tetrahydroisoquinoline; 1,2,3,4-Tetrahydroisoquinoline 97%; 1,2,3,4-Tetrahydroisoquinoline; 1,2,3,4-Tetrahydroisoquinoline; Tetrahydroisoquinoline; 1,2,3,4-四氢异喹啉

Database IDs

• CAS Number: 91-21-4
• EC Number: 202-050-0
• MDL Number: MFCD00006896
• Beilstein Number: 116156
• PubChem SID: 162033386; 24888898; 24899955
• PubChem CID: 7046
• CHEMBL: 14346
• Chemspider ID: 6779
• Wikipedia Title: Tetrahydroisoquinoline

CALCULATED PROPERTIES

• Polarizability: 16.61349 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5762122
• LogD (pH = 7.4): -0.36817753
• Log P: 1.5714831
• Molar Refractivity: 42.6156 cm^3

PROPERTIES

Physical Property

• Apperance: Deep yellow liquid
• Melting Point: -30 °C; -30 °C(lit.); -30°C; -30°C
• Boiling Point: 232-233 °C(lit.); 232-233°C; 233-236°C; 235-239 °C
• Flash Point: 210.2 °F; 98°C(208°F); 99 °C; 99 °C (closed cup)
• Density: 1.049; 1.05 g/mL; 1.064 g/mL at 25 °C(lit.)
• Refractive Index: 1.568; 1.5680; n20/D 1.568(lit.); n20/D 1.57

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: NX4900000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38; R36/37/38
• Safety Statements: 23-26-36/37; 26-36; S26 S36
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: human ... PNMT(5409)rat ... Adra2a(25083), Htr1a(24473)

Product Information

• Purity: ≥95% (GC); 95%; 95+%; 97%
• Grade: technical
• Empirical Formula (Hill Notation): C9H11N

DETAILS

Sigma Aldrich - T13005

Packaging
25, 100 g in glass bottle