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

• ChemBase ID: 230777
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(nc2c(n1CCC)cccc2)SCC(=O)O
• Canonical SMILES: CCCn1c(SCC(=O)O)nc2c1cccc2
• InChI: InChI=1S/C12H14N2O2S/c1-2-7-14-10-6-4-3-5-9(10)13-12(14)17-8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
• InChIKey: QNUNXDXYRUQOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00845352
• PubChem SID: 164286687
• PubChem CID: 807738

CALCULATED PROPERTIES

• Acid pKa: 3.6441367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5083135
• LogD (pH = 7.4): -0.18300574
• Log P: 2.261505
• Molar Refractivity: 67.6022 cm^3
• Polarizability: 27.346254 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.967

Product Information

• Purity: 95%