3-amino-4-cyano-1-(2-methoxyethyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 279757
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: c1(n(cc(c1N)C#N)CCOC)C(=O)O
• Canonical SMILES: COCCn1cc(c(c1C(=O)O)N)C#N
• InChI: InChI=1S/C9H11N3O3/c1-15-3-2-12-5-6(4-10)7(11)8(12)9(13)14/h5H,2-3,11H2,1H3,(H,13,14)
• InChIKey: DFTUJCROYUDLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-cyano-1-(2-methoxyethyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 3-amino-4-cyano-1-(2-methoxyethyl)pyrrole-2-carboxylic acid
• Synonyms: 3-amino-4-cyano-1-(2-methoxyethyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08444861
• PubChem SID: 164335667
• PubChem CID: 16228298

CALCULATED PROPERTIES

• Acid pKa: 4.1871505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84626913
• LogD (pH = 7.4): -2.5575736
• Log P: 0.48458475
• Molar Refractivity: 54.3127 cm^3
• Polarizability: 19.587915 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.217

Product Information

• Purity: 95%