ethyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride

• ChemBase ID: 64110
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: c1(c(cc[nH]1)N)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1[nH]ccc1N.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c1-2-11-7(10)6-5(8)3-4-9-6;/h3-4,9H,2,8H2,1H3;1H
• InChIKey: MWWQOUGXCWIOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride
• Synonyms: 3-Amino-2-(ethoxycarbonyl)-1H-pyrrole hydrochloride; Ethyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride 95%; Ethyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride; 3-Amino-2-ethoxycarbonylpyrrole hydrochloride

Database IDs

• CAS Number: 252932-49-3
• MDL Number: MFCD04038917
• PubChem SID: 162029849
• PubChem CID: 16427091

CALCULATED PROPERTIES

• Acid pKa: 15.430999
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.15449
• LogD (pH = 7.4): 1.15449
• Log P: 1.15449
• Molar Refractivity: 42.1686 cm^3
• Polarizability: 15.471558 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-204°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%