methyl 2-(2-chloroacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase ID: 243420
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)OC)C(=O)CCl
• Canonical SMILES: COC(=O)C1Cc2ccccc2CN1C(=O)CCl
• InChI: InChI=1S/C13H14ClNO3/c1-18-13(17)11-6-9-4-2-3-5-10(9)8-15(11)12(16)7-14/h2-5,11H,6-8H2,1H3
• InChIKey: YOYAEGIJBAENNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
• Synonyms: methyl 2-(chloroacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD06376743
• PubChem SID: 164299330
• PubChem CID: 4961710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5546029
• LogD (pH = 7.4): 1.5546029
• Log P: 1.5546029
• Molar Refractivity: 67.5337 cm^3
• Polarizability: 26.334633 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%