methyl 3-[(pyridin-2-yl)amino]propanoate

• ChemBase ID: 113430
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(CCNc1ncccc1)OC
• Canonical SMILES: COC(=O)CCNc1ccccn1
• InChI: InChI=1S/C9H12N2O2/c1-13-9(12)5-7-11-8-4-2-3-6-10-8/h2-4,6H,5,7H2,1H3,(H,10,11)
• InChIKey: CKZDJCJSSSCYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(pyridin-2-yl)amino]propanoate
• IUPAC Traditional name: methyl 3-(pyridin-2-ylamino)propanoate
• Synonyms: methyl 3-(pyridin-2-ylamino)propanoate; 3-(Pyridin-2-ylamino)-propionic acid methyl ester

Database IDs

• CAS Number: 55364-85-7
• MDL Number: MFCD02708568
• PubChem SID: 162100156
• PubChem CID: 818199

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20064767
• LogD (pH = 7.4): 0.6393591
• Log P: 0.68369913
• Molar Refractivity: 49.9615 cm^3
• Polarizability: 18.71372 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.583
• Hydrophobicity(logP): 1.249

Product Information

• Purity: 95%; 95+%; 97%