1,2,3,4-tetrahydroisoquinolin-1-yl propanoate

• ChemBase ID: 797526
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(OC1c2ccccc2CCN1)CC
• Canonical SMILES: CCC(=O)OC1NCCc2c1cccc2
• InChI: InChI=1S/C12H15NO2/c1-2-11(14)15-12-10-6-4-3-5-9(10)7-8-13-12/h3-6,12-13H,2,7-8H2,1H3
• InChIKey: VQAFJZYSQCSGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinolin-1-yl propanoate
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinolin-1-yl propanoate
• Synonyms: 1,2,3,4-Tetrahydro-1-isoquinoline carboxylic acid ethyl ester

Database IDs

• CAS Number: 106181-28-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3451445
• LogD (pH = 7.4): 2.3488727
• Log P: 2.3489206
• Molar Refractivity: 57.4239 cm^3
• Polarizability: 22.851881 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%