1-cyclopropyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 117504
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)C1CC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2C1CC1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)7-1-4-10-9(5-7)12-6-13(10)8-2-3-8/h1,4-6,8H,2-3H2,(H,14,15)
• InChIKey: QXHSPEOTFUIAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08448267
• PubChem SID: 162102282
• PubChem CID: 25917132

CALCULATED PROPERTIES

• Acid pKa: 2.3250303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32538274
• LogD (pH = 7.4): -1.0086554
• Log P: 0.4774071
• Molar Refractivity: 54.3326 cm^3
• Polarizability: 21.684612 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.045

Product Information

• Purity: 95+%