1-(3-methoxypropyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 117506
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: n1c2c(n(c1)CCCOC)ccc(C(=O)O)c2
• Canonical SMILES: COCCCn1cnc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C12H14N2O3/c1-17-6-2-5-14-8-13-10-7-9(12(15)16)3-4-11(10)14/h3-4,7-8H,2,5-6H2,1H3,(H,15,16)
• InChIKey: HBBGWLFHAGOMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(3-methoxypropyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(3-methoxypropyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12435694
• PubChem SID: 162102724
• PubChem CID: 38996174

CALCULATED PROPERTIES

• Acid pKa: 2.3253515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12216466
• LogD (pH = 7.4): -1.4408149
• Log P: 0.022519043
• Molar Refractivity: 63.0303 cm^3
• Polarizability: 24.951437 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.752

Product Information

• Purity: 95+%