2-(2-chloroacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 231439
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C12H12ClNO3/c13-6-11(15)14-7-9-4-2-1-3-8(9)5-10(14)12(16)17/h1-4,10H,5-7H2,(H,16,17)
• InChIKey: VLTRMJIHFUUWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(2-Chloro-acetyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD04606696
• PubChem SID: 164287349
• PubChem CID: 3848953

CALCULATED PROPERTIES

• Acid pKa: 3.784127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3088189
• LogD (pH = 7.4): -1.8608913
• Log P: 1.4087088
• Molar Refractivity: 62.7646 cm^3
• Polarizability: 24.26547 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.315

Product Information

• Purity: 95%