methyl 2-amino-2-(pyridin-2-yl)acetate hydrochloride

• ChemBase ID: 283891
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: Cl.NC(C(=O)OC)c1ncccc1
• Canonical SMILES: COC(=O)C(c1ccccn1)N.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-12-8(11)7(9)6-4-2-3-5-10-6;/h2-5,7H,9H2,1H3;1H
• InChIKey: PCPOXRZFRXSGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(pyridin-2-yl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-(pyridin-2-yl)acetate hydrochloride
• Synonyms: methyl amino(pyridin-2-yl)acetate hydrochloride

Database IDs

• MDL Number: MFCD18207253
• PubChem SID: 180669422
• PubChem CID: 54595785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38233417
• LogD (pH = 7.4): 0.09189921
• Log P: 0.1030258
• Molar Refractivity: 42.6015 cm^3
• Polarizability: 17.250963 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -0.686

Product Information

• Purity: 95%