2-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-ethylbutanoic acid hydrochloride

• ChemBase ID: 269143
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CC(C(=O)O)(CC)CC.Cl
• Canonical SMILES: CCC(C(=O)O)(Cc1nc2c([nH]1)ccc(c2)Cl)CC.Cl
• InChI: InChI=1S/C14H17ClN2O2.ClH/c1-3-14(4-2,13(18)19)8-12-16-10-6-5-9(15)7-11(10)17-12;/h5-7H,3-4,8H2,1-2H3,(H,16,17)(H,18,19);1H
• InChIKey: HYOPUWSZNTWFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-ethylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-ethylbutanoic acid hydrochloride
• Synonyms: 2-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-ethylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD16817505
• PubChem SID: 164325053
• PubChem CID: 50988197

CALCULATED PROPERTIES

• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.229958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4834976
• LogD (pH = 7.4): 0.8854605
• Log P: 2.7164233
• Molar Refractivity: 73.3848 cm^3
• Polarizability: 29.911427 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.653

Product Information

• Purity: 95%