[1-amino-2-(pyridin-2-yl)ethylidene]amino 2-chloroacetate

• ChemBase ID: 273984
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: C(=N\OC(=O)CCl)(/Cc1ncccc1)\N
• Canonical SMILES: ClCC(=O)O/N=C(/Cc1ccccn1)\N
• InChI: InChI=1S/C9H10ClN3O2/c10-6-9(14)15-13-8(11)5-7-3-1-2-4-12-7/h1-4H,5-6H2,(H2,11,13)
• InChIKey: FLLZANTVJZEPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-2-(pyridin-2-yl)ethylidene]amino 2-chloroacetate
• IUPAC Traditional name: [1-amino-2-(pyridin-2-yl)ethylidene]amino 2-chloroacetate
• Synonyms: [1-amino-2-(pyridin-2-yl)ethylidene]amino 2-chloroacetate

Database IDs

• MDL Number: MFCD18785592
• PubChem SID: 164329894
• PubChem CID: 54592991

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.676791
• LogD (pH = 7.4): 0.7185534
• Log P: 0.71911263
• Molar Refractivity: 54.5074 cm^3
• Polarizability: 21.339138 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.516

Product Information

• Purity: 95%