2-[(2-aminoethyl)sulfanyl]benzoic acid

• ChemBase ID: 116443
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1(C(=O)O)c(SCCN)cccc1
• Canonical SMILES: NCCSc1ccccc1C(=O)O
• InChI: InChI=1S/C9H11NO2S/c10-5-6-13-8-4-2-1-3-7(8)9(11)12/h1-4H,5-6,10H2,(H,11,12)
• InChIKey: QMPRDIBFLDNMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]benzoic acid
• Synonyms: 2-[(2-aminoethyl)thio]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD16661026
• PubChem SID: 162100996
• PubChem CID: 425348

CALCULATED PROPERTIES

• Acid pKa: 3.39751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0630196
• LogD (pH = 7.4): -1.06341
• Log P: -1.0611721
• Molar Refractivity: 54.2261 cm^3
• Polarizability: 20.911798 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.257

Product Information

• Purity: 95+%
• Salt Data: HCl