1-(oxolan-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 117510
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)CC1OCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2CC1CCCO1
• InChI: InChI=1S/C13H14N2O3/c16-13(17)9-3-4-12-11(6-9)14-8-15(12)7-10-2-1-5-18-10/h3-4,6,8,10H,1-2,5,7H2,(H,16,17)
• InChIKey: MKCURZWODSHALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(tetrahydrofuran-2-ylmethyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12077463
• PubChem SID: 162102647
• PubChem CID: 20109872

CALCULATED PROPERTIES

• Acid pKa: 2.32513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27996835
• LogD (pH = 7.4): -1.0494049
• Log P: 0.42971316
• Molar Refractivity: 65.3761 cm^3
• Polarizability: 26.065931 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.963

Product Information

• Purity: 95+%