(1-amino-2-chloroethylidene)amino 2-methoxyacetate

• ChemBase ID: 248413
• Molecular Formular: C5H9ClN2O3
• Molecular Mass: 180.58956
• Monoisotopic Mass: 180.03016984
• SMILES: C(=N\OC(=O)COC)(\N)/CCl
• Canonical SMILES: COCC(=O)O/N=C(/CCl)\N
• InChI: InChI=1S/C5H9ClN2O3/c1-10-3-5(9)11-8-4(7)2-6/h2-3H2,1H3,(H2,7,8)
• InChIKey: XJWXGWDONQAUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino 2-methoxyacetate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino 2-methoxyacetate
• Synonyms: (1-amino-2-chloroethylidene)amino 2-methoxyacetate

Database IDs

• PubChem SID: 164304323
• PubChem CID: 71758482

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45890102
• LogD (pH = 7.4): -0.45754397
• Log P: -0.45752665
• Molar Refractivity: 38.7678 cm^3
• Polarizability: 15.319439 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.036

Product Information

• Purity: 95%