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

• ChemBase ID: 44076
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: N1C(C(=O)O)Cc2c(C1)ccc(c2)O
• Canonical SMILES: OC(=O)C1NCc2c(C1)cc(cc2)O
• InChI: InChI=1S/C10H11NO3/c12-8-2-1-6-5-11-9(10(13)14)4-7(6)3-8/h1-3,9,11-12H,4-5H2,(H,13,14)
• InChIKey: CRAGDYRHPWTZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• Synonyms: 6-Hydroxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid; 6-hydroxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrate; 1,2,3,4-Tetrahydro-6-hydroxyisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 76824-99-2; 134388-87-7
• MDL Number: MFCD03092912; MFCD00800582
• PubChem SID: 162048839
• PubChem CID: 2733174

CALCULATED PROPERTIES

• Acid pKa: 1.4379866
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5133268
• LogD (pH = 7.4): -1.5232799
• Log P: -1.5133067
• Molar Refractivity: 50.4264 cm^3
• Polarizability: 19.623764 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%