5-methyl-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 69231
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: N1CCCc2c(cccc12)C.Cl
• Canonical SMILES: Cc1cccc2c1CCCN2.Cl
• InChI: InChI=1S/C10H13N.ClH/c1-8-4-2-6-10-9(8)5-3-7-11-10;/h2,4,6,11H,3,5,7H2,1H3;1H
• InChIKey: WROVTJRERLFXPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 5-methyl-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 5-Methyl-1,2,3,4-tetrahydroquinoline hydrochloride; 5-Methyl-1,2,3,4-tetrahydro-quinolinehydrochloride

Database IDs

• CAS Number: 861368-85-6
• MDL Number: MFCD09026775
• PubChem SID: 162034959
• PubChem CID: 53429534

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3158348
• LogD (pH = 7.4): 2.4420295
• Log P: 2.4439025
• Molar Refractivity: 49.2036 cm^3
• Polarizability: 17.978336 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%