1-(7-amino-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 118416
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)C)Cc2c(CC1)ccc(c2)N
• Canonical SMILES: CC(=O)N1Cc2cc(N)ccc2CC1
• InChI: InChI=1S/C11H14N2O/c1-8(14)13-5-4-9-2-3-11(12)6-10(9)7-13/h2-3,6H,4-5,7,12H2,1H3
• InChIKey: XWVFMJLNNGXNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-amino-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• Synonyms: 2-acetyl-1,2,3,4-tetrahydroisoquinolin-7-amine

Database IDs

• MDL Number: MFCD10016667
• PubChem SID: 162089789
• PubChem CID: 12811352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33211443
• LogD (pH = 7.4): 0.35223672
• Log P: 0.35249949
• Molar Refractivity: 56.8819 cm^3
• Polarizability: 21.147638 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.799

Product Information

• Purity: 95+%