propan-2-yl 2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetate

• ChemBase ID: 260731
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C13H16N2O2/c1-9(2)17-13(16)8-15-10(3)14-11-6-4-5-7-12(11)15/h4-7,9H,8H2,1-3H3
• InChIKey: CKVOHOUXTXMBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetate
• IUPAC Traditional name: isopropyl 2-(2-methyl-1,3-benzodiazol-1-yl)acetate
• Synonyms: propan-2-yl 2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetate

Database IDs

• MDL Number: MFCD02729777
• PubChem SID: 164316641
• PubChem CID: 16995282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.370651
• LogD (pH = 7.4): 1.9833888
• Log P: 2.0035052
• Molar Refractivity: 64.327 cm^3
• Polarizability: 26.37913 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.68

Product Information

• Purity: 95%