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

• ChemBase ID: 255395
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(c2c(CNC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1CNCc2c1cccc2
• InChI: InChI=1S/C10H11NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9,11H,5-6H2,(H,12,13)
• InChIKey: UZNKRPSOIPMUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• Synonyms: 1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 116140-19-3
• MDL Number: MFCD08236715
• PubChem SID: 164311305
• PubChem CID: 15839319

CALCULATED PROPERTIES

• Acid pKa: 3.4598315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5238526
• LogD (pH = 7.4): -1.5262238
• Log P: -1.5217749
• Molar Refractivity: 48.7015 cm^3
• Polarizability: 18.994783 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): -1.508

Product Information

• Purity: 95%