3-amino-1-oxo-1,5,6,7,8,8a-hexahydroindolizine-2-carboxamide

• ChemBase ID: 280216
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: C1(=C(N2C(C1=O)CCCC2)N)C(=O)N
• Canonical SMILES: NC(=O)C1=C(N)N2C(C1=O)CCCC2
• InChI: InChI=1S/C9H13N3O2/c10-8-6(9(11)14)7(13)5-3-1-2-4-12(5)8/h5H,1-4,10H2,(H2,11,14)
• InChIKey: BZNFVCBGGBOTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-oxo-1,5,6,7,8,8a-hexahydroindolizine-2-carboxamide
• IUPAC Traditional name: 3-amino-1-oxo-6,7,8,8a-tetrahydro-5H-indolizine-2-carboxamide
• Synonyms: 3-amino-1-oxo-1,5,6,7,8,8a-hexahydroindolizine-2-carboxamide

Database IDs

• MDL Number: MFCD09702228
• PubChem SID: 180665747
• PubChem CID: 16228867

CALCULATED PROPERTIES

• Acid pKa: 5.307907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78216183
• LogD (pH = 7.4): -2.427956
• Log P: -0.5697763
• Molar Refractivity: 60.7077 cm^3
• Polarizability: 19.222721 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.022

Product Information

• Purity: 95%