3-amino-4-cyano-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 280017
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: c1(n(cc(c1N)C#N)C)C(=O)O
• Canonical SMILES: N#Cc1cn(c(c1N)C(=O)O)C
• InChI: InChI=1S/C7H7N3O2/c1-10-3-4(2-8)5(9)6(10)7(11)12/h3H,9H2,1H3,(H,11,12)
• InChIKey: OGLORRUAZLHPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-cyano-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 3-amino-4-cyano-1-methylpyrrole-2-carboxylic acid
• Synonyms: 3-amino-4-cyano-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08445206
• PubChem SID: 180665548
• PubChem CID: 16228618

CALCULATED PROPERTIES

• Acid pKa: 4.191707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7949766
• LogD (pH = 7.4): -2.5075216
• Log P: 0.53156024
• Molar Refractivity: 43.2692 cm^3
• Polarizability: 15.196413 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%