2-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol

• ChemBase ID: 178348
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1cc(c2c(c1)C(CN(C2)C)O)O
• Canonical SMILES: CN1CC(O)c2c(C1)c(O)ccc2
• InChI: InChI=1S/C10H13NO2/c1-11-5-8-7(10(13)6-11)3-2-4-9(8)12/h2-4,10,12-13H,5-6H2,1H3
• InChIKey: BVGIYKRHRXZGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol
• IUPAC Traditional name: 2-methyl-3,4-dihydro-1H-isoquinoline-4,8-diol
• Synonyms: 1,2,3,4-Tetrahydro-2-methyl-4,8-isoquinolinediol; 1,2,3,4-Tetrahydro-4,8-dihydroxy-2-methyl-isoquinoline

Database IDs

• CAS Number: 23824-25-1
• PubChem SID: 164234258
• PubChem CID: 13635220

CALCULATED PROPERTIES

• Acid pKa: 7.9451504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0392752
• LogD (pH = 7.4): -0.33672026
• Log P: 0.02235487
• Molar Refractivity: 51.0987 cm^3
• Polarizability: 19.702852 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T293580

Product formed during the decomposition of Phenylephrine

REFERENCES

• Millard, B., et al.: J. Pharm. Pharmacol., 25, 24 (1973)