{methoxy[3-(methoxycarbonyl)phenyl]methylidene}azanylium chloride

• ChemBase ID: 802428
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=[N+])(c1cc(ccc1)C(=O)OC)OC.[Cl-]
• Canonical SMILES: COC(=O)c1cccc(c1)C(=[N+])OC.[Cl-]
• InChI: InChI=1S/C10H10NO3.ClH/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;/h3-6H,1-2H3;1H/q+1;/p-1
• InChIKey: AHOQYHNYLGLYJP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {methoxy[3-(methoxycarbonyl)phenyl]methylidene}azanylium chloride
• IUPAC Traditional name: {methoxy[3-(methoxycarbonyl)phenyl]methylidene}azanylium chloride
• Synonyms: METHOXY[3-(METHOXYCARBONYL)PHENYL]METHANIMINIUM CHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7534258
• LogD (pH = 7.4): 1.7534258
• Log P: 1.7534258
• Molar Refractivity: 50.3775 cm^3
• Polarizability: 19.536594 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%