2-(1H-1,3-benzodiazol-2-ylsulfanyl)propanoic acid

• ChemBase ID: 10886
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(nc2c([nH]1)cccc2)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C10H10N2O2S/c1-6(9(13)14)15-10-11-7-4-2-3-5-8(7)12-10/h2-6H,1H3,(H,11,12)(H,13,14)
• InChIKey: BPGKQRFDAPZJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)propanoic acid
• Synonyms: 2-(1H-Benzoimidazol-2-ylsulfanyl)propionic acid; 2-(1H-1,3-benzodiazol-2-ylsulfanyl)propanoic acid

Database IDs

• CAS Number: 21547-70-6
• MDL Number: MFCD00627564
• PubChem SID: 160974193
• PubChem CID: 591299

CALCULATED PROPERTIES

• Acid pKa: 3.71612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7930513
• LogD (pH = 7.4): -0.84189
• Log P: 1.631749
• Molar Refractivity: 57.9268 cm^3
• Polarizability: 23.744267 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.196

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%