6-amino-1-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 118385
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(c2c(cc(cc2)N)CCC1=O)C
• Canonical SMILES: Nc1ccc2c(c1)CCC(=O)N2C
• InChI: InChI=1S/C10H12N2O/c1-12-9-4-3-8(11)6-7(9)2-5-10(12)13/h3-4,6H,2,5,11H2,1H3
• InChIKey: ULWJTPAOSJSHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-amino-1-methyl-3,4-dihydroquinolin-2-one
• Synonyms: 6-amino-1-methyl-3,4-dihydroquinolin-2(1H)-one; 6-amino-1-methyl-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• CAS Number: 233775-30-9
• MDL Number: MFCD11987121
• PubChem SID: 162102948
• PubChem CID: 21877756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5415119
• LogD (pH = 7.4): 0.5516284
• Log P: 0.55175894
• Molar Refractivity: 52.0022 cm^3
• Polarizability: 19.296015 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Partition Coefficient: 0.627
• Hydrophobicity(logP): 0.135

Product Information

• Purity: 95%; 95+%