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

• ChemBase ID: 801033
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1cc2c(cc1O)CCNC2C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1ccc(c2)O
• InChI: InChI=1S/C10H11NO3/c12-7-1-2-8-6(5-7)3-4-11-9(8)10(13)14/h1-2,5,9,11-12H,3-4H2,(H,13,14)
• InChIKey: WQTOOVAQGWLHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• Synonyms: 6-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid

Database IDs

• CAS Number: 91523-50-1

CALCULATED PROPERTIES

• Acid pKa: 1.3797272
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.513382
• LogD (pH = 7.4): -1.5219296
• Log P: -1.5133659
• Molar Refractivity: 50.4264 cm^3
• Polarizability: 19.548985 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%