1-methanesulfonyl-1,2,3,4-tetrahydroquinolin-6-amine

• ChemBase ID: 76992
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: N1(c2ccc(cc2CCC1)N)S(=O)(=O)C
• Canonical SMILES: Nc1ccc2c(c1)CCCN2S(=O)(=O)C
• InChI: InChI=1S/C10H14N2O2S/c1-15(13,14)12-6-2-3-8-7-9(11)4-5-10(8)12/h4-5,7H,2-3,6,11H2,1H3
• InChIKey: PFOAYEHFQTZFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-1,2,3,4-tetrahydroquinolin-6-amine
• IUPAC Traditional name: 1-methanesulfonyl-3,4-dihydro-2H-quinolin-6-amine
• Synonyms: 1-(methylsulfonyl)-1,2,3,4-tetrahydroquinolin-6-amine; 1-(Methylsulphonyl)-1,2,3,4-tetrahydroquinolin-6-amine; 6-Amino-1-(methylsulphonyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09261805
• PubChem SID: 162041891
• PubChem CID: 16395003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20378552
• LogD (pH = 7.4): 0.22531076
• Log P: 0.22559229
• Molar Refractivity: 60.2489 cm^3
• Polarizability: 23.421637 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant