4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 253646
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: c1(c2nc(sc2)N)cc([nH]c1)C(=O)O
• Canonical SMILES: Nc1scc(n1)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C8H7N3O2S/c9-8-11-6(3-14-8)4-1-5(7(12)13)10-2-4/h1-3,10H,(H2,9,11)(H,12,13)
• InChIKey: BBQCPOHKJHYDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09397998
• PubChem SID: 164309556
• PubChem CID: 16227949

CALCULATED PROPERTIES

• Acid pKa: 3.4563863
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7125387
• LogD (pH = 7.4): -2.1584742
• Log P: 0.350773
• Molar Refractivity: 52.0968 cm^3
• Polarizability: 20.269358 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%