6-methoxy-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 30502
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12c(cc(cc2)OC)CCCN1
• Canonical SMILES: COc1ccc2c(c1)CCCN2
• InChI: InChI=1S/C10H13NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3
• InChIKey: FRXSZNDVFUDTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-methoxy-1,2,3,4-tetrahydroquinoline
• Synonyms: 6-methoxy-1,2,3,4-tetrahydroquinoline; 6-Methoxy-1,2,3,4-tetrahydroquinoline; 6-Methoxy-1,2,3,4-tetrahydro-quinoline; 6-甲氧基-1,2,3,4-四氢喹啉

Database IDs

• CAS Number: 120-15-0
• EC Number: 204-374-8
• MDL Number: MFCD00090494
• PubChem SID: 160993809; 24881614
• PubChem CID: 67113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.165953
• LogD (pH = 7.4): 1.7563404
• Log P: 1.7728099
• Molar Refractivity: 50.6256 cm^3
• Polarizability: 18.703949 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-41 °C(lit.); 39 - 41°C
• Partition Coefficient: 1.894
• Hydrophobicity(logP): 2.288

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 99%
• Empirical Formula (Hill Notation): C10H13NO

DETAILS

Sigma Aldrich - 596140

Packaging
1 g in glass bottle