3-(2-tert-butyl-1H-1,3-benzodiazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 247448
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: c1(n(c2c(n1)cccc2)CCC(=O)O)C(C)(C)C.Cl
• Canonical SMILES: OC(=O)CCn1c2ccccc2nc1C(C)(C)C.Cl
• InChI: InChI=1S/C14H18N2O2.ClH/c1-14(2,3)13-15-10-6-4-5-7-11(10)16(13)9-8-12(17)18;/h4-7H,8-9H2,1-3H3,(H,17,18);1H
• InChIKey: GTYZSHQGYAMUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-tert-butyl-1H-1,3-benzodiazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(2-tert-butyl-1,3-benzodiazol-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(2-tert-butyl-1H-1,3-benzodiazol-1-yl)propanoic acid hydrochloride

Database IDs

• PubChem SID: 164303358
• PubChem CID: 71758226

CALCULATED PROPERTIES

• Acid pKa: 4.63049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8877707
• LogD (pH = 7.4): 0.5408486
• Log P: 1.9415631
• Molar Refractivity: 68.7923 cm^3
• Polarizability: 27.964672 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.786

Product Information

• Purity: 95%