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

• ChemBase ID: 296776
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: COc1ccc2c(c1)CCCN2.Cl
• Canonical SMILES: COc1ccc2c(c1)CCCN2.Cl
• InChI: InChI=1S/C10H13NO.ClH/c1-12-9-4-5-10-8(7-9)3-2-6-11-10;/h4-5,7,11H,2-3,6H2,1H3;1H
• InChIKey: PUNAIBGBPJOJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 6-methoxy-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 6-Methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride; 6-甲氧基-1,2,3,4-四氢异喹啉盐酸盐

Database IDs

• CAS Number: 57196-62-0
• MDL Number: MFCD01717328
• PubChem SID: 180682307
• PubChem CID: 44147226

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: 233-236°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%