2-amino-1-ethyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 244793
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1(nc2c(n1CC)ccc(C(=O)O)c2)N
• Canonical SMILES: CCn1c(N)nc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C10H11N3O2/c1-2-13-8-4-3-6(9(14)15)5-7(8)12-10(13)11/h3-5H,2H2,1H3,(H2,11,12)(H,14,15)
• InChIKey: BTCQOKLMQNPBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-ethyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-amino-1-ethyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-amino-1-ethyl-1H-1,3-benzodiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD20038979
• PubChem SID: 164300703
• PubChem CID: 71757586

CALCULATED PROPERTIES

• Acid pKa: 2.337522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30707186
• LogD (pH = 7.4): -0.36725762
• Log P: -0.30606347
• Molar Refractivity: 56.0437 cm^3
• Polarizability: 21.708876 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%