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

• ChemBase ID: 284864
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: n1(c(cc(c1)N)C(=O)OC)Cc1ccccc1.Cl
• Canonical SMILES: COC(=O)c1cc(cn1Cc1ccccc1)N.Cl
• InChI: InChI=1S/C13H14N2O2.ClH/c1-17-13(16)12-7-11(14)9-15(12)8-10-5-3-2-4-6-10;/h2-7,9H,8,14H2,1H3;1H
• InChIKey: CABYNQJZOLOTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731162
• PubChem SID: 180670395
• PubChem CID: 56828051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0958307
• LogD (pH = 7.4): 2.0958312
• Log P: 2.0958312
• Molar Refractivity: 66.9293 cm^3
• Polarizability: 24.951736 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%