3-(carbamimidoylsulfanyl)prop-2-enoic acid

• ChemBase ID: 105109
• Molecular Formular: C4H6N2O2S
• Molecular Mass: 146.16764
• Monoisotopic Mass: 146.01499844
• SMILES: NC(=N)S/C=C/C(=O)O
• Canonical SMILES: NC(=N)S/C=C/C(=O)O
• InChI: InChI=1S/C4H6N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H,(H3,5,6)(H,7,8)
• InChIKey: QEYNZJBVNYDZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamimidoylsulfanyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(carbamimidoylsulfanyl)prop-2-enoic acid
• Synonyms: Z-3-(Amidinothio)propenoic acid; ZAPA

Database IDs

• CAS Number: 92138-10-8
• PubChem SID: 162092254
• PubChem CID: 5282249

CALCULATED PROPERTIES

• Acid pKa: 4.1933165
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7059734
• LogD (pH = 7.4): -1.6899847
• Log P: -1.6896596
• Molar Refractivity: 46.2281 cm^3
• Polarizability: 13.406446 Å^3
• Polar Surface Area: 87.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: >98%

DETAILS

MP Biomedicals - 02158829

Purity: >98%
More potent than either GABA or muscimol as an agonist at low affinity GABA_A receptors.
MW 146.2

REFERENCES

• Allan, R.D. et al. Br. J. Pharmacol. , 88 : 379, (1986).