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

• ChemBase ID: 18606
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)CCC
• Canonical SMILES: CCCN1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C13H17NO2/c1-2-7-14-9-11-6-4-3-5-10(11)8-12(14)13(15)16/h3-6,12H,2,7-9H2,1H3,(H,15,16)
• InChIKey: HMJCXIFTVVYBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08144076
• PubChem SID: 160981913
• PubChem CID: 6483791

CALCULATED PROPERTIES

• Acid pKa: 1.7888207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2060285
• LogD (pH = 7.4): -0.20750444
• Log P: -0.20602325
• Molar Refractivity: 63.0128 cm^3
• Polarizability: 24.519325 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false