methyl 2-amino-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylate

• ChemBase ID: 285169
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1(c(nc2c(c1)CCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2CCCc2nc1N
• InChI: InChI=1S/C10H12N2O2/c1-14-10(13)7-5-6-3-2-4-8(6)12-9(7)11/h5H,2-4H2,1H3,(H2,11,12)
• InChIKey: CGVQVMVKJLUKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylate
• Synonyms: methyl 2-amino-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD20731205
• PubChem SID: 180670700
• PubChem CID: 56828096

CALCULATED PROPERTIES

• Acid pKa: 19.749659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3930311
• LogD (pH = 7.4): 2.0361311
• Log P: 2.0561833
• Molar Refractivity: 53.3977 cm^3
• Polarizability: 19.655413 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.254

Product Information

• Purity: 95%