(Z)-[amino(thiophen-2-yl)methylidene]amino 4-chlorobutanoate

• ChemBase ID: 264549
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: C(=N\OC(=O)CCCCl)(/c1sccc1)\N
• Canonical SMILES: ClCCCC(=O)O/N=C(/c1cccs1)\N
• InChI: InChI=1S/C9H11ClN2O2S/c10-5-1-4-8(13)14-12-9(11)7-3-2-6-15-7/h2-3,6H,1,4-5H2,(H2,11,12)
• InChIKey: GZVDRZSHXMCMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-[amino(thiophen-2-yl)methylidene]amino 4-chlorobutanoate
• IUPAC Traditional name: (Z)-[amino(thiophen-2-yl)methylidene]amino 4-chlorobutanoate
• Synonyms: (Z)-[amino(thiophen-2-yl)methylidene]amino 4-chlorobutanoate

Database IDs

• MDL Number: MFCD13368243
• PubChem SID: 164320459
• PubChem CID: 47002226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0089595
• LogD (pH = 7.4): 2.00932
• Log P: 2.0093246
• Molar Refractivity: 59.3292 cm^3
• Polarizability: 22.761457 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.134

Product Information

• Purity: 95%