1-(7-amino-1,2,3,4-tetrahydroquinolin-1-yl)-2-methoxyethan-1-one

• ChemBase ID: 118374
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(c2cc(N)ccc2CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCc2c1cc(N)cc2
• InChI: InChI=1S/C12H16N2O2/c1-16-8-12(15)14-6-2-3-9-4-5-10(13)7-11(9)14/h4-5,7H,2-3,6,8,13H2,1H3
• InChIKey: RFUHAIQHQOAYMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-amino-1,2,3,4-tetrahydroquinolin-1-yl)-2-methoxyethan-1-one
• IUPAC Traditional name: 1-(7-amino-3,4-dihydro-2H-quinolin-1-yl)-2-methoxyethanone
• Synonyms: 1-(methoxyacetyl)-1,2,3,4-tetrahydroquinolin-7-amine

Database IDs

• MDL Number: MFCD11987119
• PubChem SID: 162090163
• PubChem CID: 44116893

CALCULATED PROPERTIES

• Acid pKa: 15.878275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5465083
• LogD (pH = 7.4): 0.5563056
• Log P: 0.55643195
• Molar Refractivity: 63.1013 cm^3
• Polarizability: 23.677553 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.899

Product Information

• Purity: 95+%