methyl 4-amino-1H-pyrrole-2-carboxylate hydrochloride

• ChemBase ID: 45220
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: c1(cc(c[nH]1)N)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cc(c[nH]1)N.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c1-10-6(9)5-2-4(7)3-8-5;/h2-3,8H,7H2,1H3;1H
• InChIKey: QFKGVNUYRDBGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-1H-pyrrole-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-amino-1H-pyrrole-2-carboxylate hydrochloride
• Synonyms: Methyl 4-amino-1H-pyrrole-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD09971538
• PubChem SID: 162049983
• PubChem CID: 43810572

CALCULATED PROPERTIES

• Acid pKa: 15.435627
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.14768136
• LogD (pH = 7.4): 0.14768206
• Log P: 0.14768206
• Molar Refractivity: 37.42 cm^3
• Polarizability: 13.643154 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 (dec) °C; 231°(dec)
• Hydrophobicity(logP): 0.122

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%