2-[(1-propyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 231652
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c1(nc2c(n1CCC)cccc2)SC(C(=O)O)C
• Canonical SMILES: CCCn1c(SC(C(=O)O)C)nc2c1cccc2
• InChI: InChI=1S/C13H16N2O2S/c1-3-8-15-11-7-5-4-6-10(11)14-13(15)18-9(2)12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
• InChIKey: BVZKCZSYSUOTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-propyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(1-propyl-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid
• Synonyms: 2-(1-Propyl-1H-benzoimidazol-2-ylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD03987997
• PubChem SID: 164287562
• PubChem CID: 3863899

CALCULATED PROPERTIES

• Acid pKa: 3.6539817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0973291
• LogD (pH = 7.4): 0.39886424
• Log P: 2.8576336
• Molar Refractivity: 72.0961 cm^3
• Polarizability: 29.18901 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.496

Product Information

• Purity: 95%