methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

• ChemBase ID: 45076
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C1(CC(=O)OC)c2c(CCN1)cccc2
• Canonical SMILES: COC(=O)CC1NCCc2c1cccc2
• InChI: InChI=1S/C12H15NO2/c1-15-12(14)8-11-10-5-3-2-4-9(10)6-7-13-11/h2-5,11,13H,6-8H2,1H3
• InChIKey: ZYKBDGYQTKXXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
• Synonyms: methyl 2-(1,2,3,4-tetrahydro-1-isoquinolinyl)acetate; Methyl 2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-acetate

Database IDs

• CAS Number: 91640-73-2,156545-91-4
• MDL Number: MFCD12827811
• PubChem SID: 162049839
• PubChem CID: 45588337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2419255
• LogD (pH = 7.4): 0.45799387
• Log P: 1.4921403
• Molar Refractivity: 57.8389 cm^3
• Polarizability: 22.855751 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%