3-amino-3-[1-(4-nitrophenyl)-1H-pyrrol-2-yl]propanoic acid

• ChemBase ID: 72222
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: n1(c(C(CC(=O)O)N)ccc1)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OC(=O)CC(c1cccn1c1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C13H13N3O4/c14-11(8-13(17)18)12-2-1-7-15(12)9-3-5-10(6-4-9)16(19)20/h1-7,11H,8,14H2,(H,17,18)
• InChIKey: QPTSBCSINGPCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[1-(4-nitrophenyl)-1H-pyrrol-2-yl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[1-(4-nitrophenyl)pyrrol-2-yl]propanoic acid
• Synonyms: 3-Amino-3-[1-(4-nitrophenyl)-1H-pyrrol-2-yl]propanoic acid

Database IDs

• PubChem SID: 162104059
• PubChem CID: 4203115

CALCULATED PROPERTIES

• Acid pKa: 3.4646716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6380608
• LogD (pH = 7.4): -1.6392471
• Log P: -1.6361115
• Molar Refractivity: 81.9402 cm^3
• Polarizability: 27.756712 Å^3
• Polar Surface Area: 114.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT