2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 306931
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C12H15NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)
• InChIKey: TXYDLJGQBRAFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 1022919-86-3
• MDL Number: MFCD07186311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.727782
• LogD (pH = 7.4): -0.73071676
• Log P: -0.72782356
• Molar Refractivity: 58.4888 cm^3
• Polarizability: 22.677502 Å^3
• Polar Surface Area: 40.54 Å^2