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

• ChemBase ID: 101739
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: c1(n(cc(c1)N)C)C(=O)OC.Cl
• Canonical SMILES: Cn1cc(cc1C(=O)OC)N.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c1-9-4-5(8)3-6(9)7(10)11-2;/h3-4H,8H2,1-2H3;1H
• InChIKey: HEOKCJUUKIPIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 180258-45-1
• MDL Number: MFCD01318761
• PubChem SID: 162088869
• PubChem CID: 2794656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37135756
• LogD (pH = 7.4): 0.37135813
• Log P: 0.37135813
• Molar Refractivity: 42.3167 cm^3
• Polarizability: 15.393714 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%