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

• ChemBase ID: 284746
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: c1(n(cc(c1)N)C)C(=O)OCC.Cl
• Canonical SMILES: Cn1cc(cc1C(=O)OCC)N.Cl
• InChI: InChI=1S/C8H12N2O2.ClH/c1-3-12-8(11)7-4-6(9)5-10(7)2;/h4-5H,3,9H2,1-2H3;1H
• InChIKey: BWDMKJIOHBXBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731138
• PubChem SID: 180670277
• PubChem CID: 12532391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7281655
• LogD (pH = 7.4): 0.7281661
• Log P: 0.7281661
• Molar Refractivity: 47.0653 cm^3
• Polarizability: 17.22448 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 1.131

Product Information

• Purity: 95%