3-(3-bromophenyl)-2-(oxolan-2-ylmethyl)propanoic acid

• ChemBase ID: 238239
• Molecular Formular: C14H17BrO3
• Molecular Mass: 313.18698
• Monoisotopic Mass: 312.0361064
• SMILES: C(=O)(C(Cc1cc(Br)ccc1)CC1OCCC1)O
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)Br)CC1CCCO1
• InChI: InChI=1S/C14H17BrO3/c15-12-4-1-3-10(8-12)7-11(14(16)17)9-13-5-2-6-18-13/h1,3-4,8,11,13H,2,5-7,9H2,(H,16,17)
• InChIKey: DUQYFSVNHKBHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-2-(oxolan-2-ylmethyl)propanoic acid
• IUPAC Traditional name: 3-(3-bromophenyl)-2-(oxolan-2-ylmethyl)propanoic acid
• Synonyms: 3-(3-bromophenyl)-2-(oxolan-2-ylmethyl)propanoic acid

Database IDs

• MDL Number: MFCD17509431
• PubChem SID: 164294149
• PubChem CID: 62549999

CALCULATED PROPERTIES

• Acid pKa: 3.6910696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6764485
• LogD (pH = 7.4): 0.17483352
• Log P: 3.4838827
• Molar Refractivity: 72.656 cm^3
• Polarizability: 28.357136 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.32

Product Information

• Purity: 95%