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

• ChemBase ID: 114705
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H10N2O2/c1-14-10(13)6-9-11-7-4-2-3-5-8(7)12-9/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: XRCSXYDSFRSLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49672-05-1
• MDL Number: MFCD02667457
• PubChem SID: 162099666
• PubChem CID: 854341

CALCULATED PROPERTIES

• Acid pKa: 10.599305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2620605
• LogD (pH = 7.4): 1.4180058
• Log P: 1.4206913
• Molar Refractivity: 50.5224 cm^3
• Polarizability: 20.928646 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.351

Product Information

• Purity: 95+%