2-(oxiran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 263144
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: O1C(C1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: c1ccc2c(c1)CN(CC2)CC1CO1
• InChI: InChI=1S/C12H15NO/c1-2-4-11-7-13(8-12-9-14-12)6-5-10(11)3-1/h1-4,12H,5-9H2
• InChIKey: OBDIDGKANKNXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxiran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(oxiran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD09731272
• PubChem SID: 164319054
• PubChem CID: 16784531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.82648915
• LogD (pH = 7.4): 0.9475601
• Log P: 1.7957977
• Molar Refractivity: 56.655 cm^3
• Polarizability: 22.065794 Å^3
• Polar Surface Area: 15.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.658

Product Information

• Purity: 95%