(9R)-9-hydroxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide

• ChemBase ID: 174739
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c12c(cccc1)N(c1c(cccc1)C[C@H]2O)C(=O)N
• Canonical SMILES: O[C@@H]1Cc2ccccc2N(c2c1cccc2)C(=O)N
• InChI: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m1/s1
• InChIKey: BMPDWHIDQYTSHX-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R)-9-hydroxy-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
• IUPAC Traditional name: (9R)-9-hydroxy-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
• Synonyms: 1,2-Benzenedicarboxylic Acid 1-(3-Hydroxybutyl)ester; 1,2-Benzenedicarboxylic Acid Mono(3-hydroxybutyl)ester; MHBP; Mono(3-hydroxybutyl)phthalate

Database IDs

• CAS Number: 57074-43-8
• PubChem SID: 164230649
• PubChem CID: 9816485

CALCULATED PROPERTIES

• Acid pKa: 14.100105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.731741
• LogD (pH = 7.4): 1.7317408
• Log P: 1.731741
• Molar Refractivity: 72.2869 cm^3
• Polarizability: 27.563173 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Brown Thick Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M546300

Mono(3-hydroxybutyl)phthalate is a metabolite of Dibutyl phthalate (DBP) (D429495), which is widely used in consumer products.

REFERENCES

• Silva, M., et al.: Arch. Toxicol., 77, 561 (2003)
• Silva, M., et al.: Toxicology, 210, 123 (2003)
• Silva, M., et al.: J. Anal. Toxicol., 29, 819, (2003)