(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 797264
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(cc2c(cc1)C[C@H](NC2)C(=O)O)O
• Canonical SMILES: OC(=O)[C@H]1NCc2c(C1)ccc(c2)O
• InChI: InChI=1S/C10H11NO3/c12-8-2-1-6-4-9(10(13)14)11-5-7(6)3-8/h1-3,9,11-12H,4-5H2,(H,13,14)/t9-/m0/s1
• InChIKey: HIKCRLDSCSWXML-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• Synonyms: (S)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 128502-56-7

CALCULATED PROPERTIES

• Acid pKa: 1.4398003
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5128175
• LogD (pH = 7.4): -1.5310305
• Log P: -1.5127237
• Molar Refractivity: 50.4264 cm^3
• Polarizability: 19.623774 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%