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

• ChemBase ID: 118417
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CC)Cc2c(CC1)ccc(c2)N
• Canonical SMILES: CCC(=O)N1Cc2cc(N)ccc2CC1
• InChI: InChI=1S/C12H16N2O/c1-2-12(15)14-6-5-9-3-4-11(13)7-10(9)8-14/h3-4,7H,2,5-6,8,13H2,1H3
• InChIKey: KRNRBYHFOXHYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10016668
• PubChem SID: 162091192
• PubChem CID: 28707206

CALCULATED PROPERTIES

• Polarizability: 22.989983 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0318501
• LogD (pH = 7.4): 1.052762
• Log P: 1.0530354
• Molar Refractivity: 61.5088 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: 1.274

Product Information

• Purity: 95+%