methyl 2-amino-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate hydrochloride

• ChemBase ID: 160938
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: c12c(cccn1)c(c[nH]2)C(N)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C(c1c[nH]c2c1cccn2)N.Cl
• InChI: InChI=1S/C10H11N3O2.ClH/c1-15-10(14)8(11)7-5-13-9-6(7)3-2-4-12-9;/h2-5,8H,11H2,1H3,(H,12,13);1H
• InChIKey: GKRULKUGRGUSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate hydrochloride
• Synonyms: α-Amino-1H-pyrrolo[2,3-b]pyridine-3-acetic Acid Methyl Ester Hydrochloride; D,L-7-Aza-3-indolylglycine, Methyl Ester, Hydrochloride

Database IDs

• CAS Number: 1219429-37-4
• PubChem SID: 162255073
• PubChem CID: 49758934

CALCULATED PROPERTIES

• Acid pKa: 13.979039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.202772
• LogD (pH = 7.4): 0.069467165
• Log P: 0.18339953
• Molar Refractivity: 54.0126 cm^3
• Polarizability: 21.787096 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid