5-amino-4-propanoyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 238055
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c([nH]c(c1)C(=O)O)N)C(=O)CC
• Canonical SMILES: CCC(=O)c1cc([nH]c1N)C(=O)O
• InChI: InChI=1S/C8H10N2O3/c1-2-6(11)4-3-5(8(12)13)10-7(4)9/h3,10H,2,9H2,1H3,(H,12,13)
• InChIKey: KYQRNCPNGFJUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-propanoyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-amino-4-propanoyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-amino-4-propanoyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22391958
• PubChem SID: 164293965
• PubChem CID: 71756077

CALCULATED PROPERTIES

• Acid pKa: 4.447766
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2884229
• LogD (pH = 7.4): -2.0513346
• Log P: 0.7992624
• Molar Refractivity: 46.9339 cm^3
• Polarizability: 17.180635 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.687

Product Information

• Purity: 95%