2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 306656
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C9H12N2O2S/c12-9(13)7-5-10-8(14-7)6-11-3-1-2-4-11/h5H,1-4,6H2,(H,12,13)
• InChIKey: FZFGNEIOUNIPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09864233

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8788917
• LogD (pH = 7.4): -2.1166265
• Log P: -1.8762716
• Molar Refractivity: 53.7174 cm^3
• Polarizability: 20.532833 Å^3
• Polar Surface Area: 53.43 Å^2