(Z)-[amino(thiophen-2-yl)methylidene]amino 2-chloroacetate

• ChemBase ID: 242371
• Molecular Formular: C7H7ClN2O2S
• Molecular Mass: 218.66068
• Monoisotopic Mass: 217.99167615
• SMILES: C(=N\OC(=O)CCl)(/c1sccc1)\N
• Canonical SMILES: ClCC(=O)O/N=C(/c1cccs1)\N
• InChI: InChI=1S/C7H7ClN2O2S/c8-4-6(11)12-10-7(9)5-2-1-3-13-5/h1-3H,4H2,(H2,9,10)
• InChIKey: OQXNURSNFIANFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-[amino(thiophen-2-yl)methylidene]amino 2-chloroacetate
• IUPAC Traditional name: (Z)-[amino(thiophen-2-yl)methylidene]amino 2-chloroacetate
• Synonyms: N'-[(2-chloroacetyl)oxy]thiophene-2-carboximidamide

Database IDs

• MDL Number: MFCD06370778
• PubChem SID: 164298281
• PubChem CID: 9661068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4833065
• LogD (pH = 7.4): 1.4836464
• Log P: 1.4836507
• Molar Refractivity: 49.8748 cm^3
• Polarizability: 19.13352 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.33

Product Information

• Purity: 95%