1-[2-(dimethylamino)ethyl]-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 117507
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1c2c(n(c1)CCN(C)C)ccc(C(=O)O)c2
• Canonical SMILES: CN(CCn1cnc2c1ccc(c2)C(=O)O)C
• InChI: InChI=1S/C12H15N3O2/c1-14(2)5-6-15-8-13-10-7-9(12(16)17)3-4-11(10)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
• InChIKey: MGSXADSSUVVOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-[2-(dimethylamino)ethyl]-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11115489
• PubChem SID: 162089661
• PubChem CID: 28522130

CALCULATED PROPERTIES

• Acid pKa: 2.3089907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8288617
• LogD (pH = 7.4): -1.5735387
• Log P: -1.5769577
• Molar Refractivity: 65.1405 cm^3
• Polarizability: 25.781775 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.269

Product Information

• Purity: 95+%