1-methanesulfonyl-1,2,3,4-tetrahydroquinolin-7-amine

• ChemBase ID: 31647
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(N1c2cc(N)ccc2CCC1)C
• Canonical SMILES: Nc1ccc2c(c1)N(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C10H14N2O2S/c1-15(13,14)12-6-2-3-8-4-5-9(11)7-10(8)12/h4-5,7H,2-3,6,11H2,1H3
• InChIKey: AUZYQFQJWXVRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-1,2,3,4-tetrahydroquinolin-7-amine
• IUPAC Traditional name: 1-methanesulfonyl-3,4-dihydro-2H-quinolin-7-amine
• Synonyms: 1-Methanesulfonyl-1,2,3,4-tetrahydro-quinolin-7-ylamine; 1-(methylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-amine; 1-(Methylsulphonyl)-1,2,3,4-tetrahydroquinolin-7-amine; 7-Amino-1-(methylsulphonyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD08568625
• PubChem SID: 160994954
• PubChem CID: 9125291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2050624
• LogD (pH = 7.4): 0.22532763
• Log P: 0.22559229
• Molar Refractivity: 60.2489 cm^3
• Polarizability: 23.422932 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.365

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%