ethyl 4-{[(3-aminonaphthalen-2-yl)amino]methyl}benzoate hydrochloride

• ChemBase ID: 154435
• Molecular Formular: C20H21ClN2O2
• Molecular Mass: 356.84594
• Monoisotopic Mass: 356.1291556
• SMILES: CCOC(=O)c1ccc(cc1)CNc1cc2ccccc2cc1N.Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)CNc1cc2ccccc2cc1N.Cl
• InChI: InChI=1S/C20H20N2O2.ClH/c1-2-24-20(23)15-9-7-14(8-10-15)13-22-19-12-17-6-4-3-5-16(17)11-18(19)21;/h3-12,22H,2,13,21H2,1H3;1H
• InChIKey: IMTHVIIBTLZVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(3-aminonaphthalen-2-yl)amino]methyl}benzoate hydrochloride
• IUPAC Traditional name: ethyl 4-{[(3-aminonaphthalen-2-yl)amino]methyl}benzoate hydrochloride
• Synonyms: Ethyl 4-[(3-amino-2-naphthyl)aminomethyl]benzoate hydrochloride

Database IDs

• MDL Number: MFCD04972009
• PubChem SID: 24850125; 162248574
• PubChem CID: 16211360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6774507
• LogD (pH = 7.4): 3.6911552
• Log P: 3.6913328
• Molar Refractivity: 98.7889 cm^3
• Polarizability: 37.841137 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC)
• Suitability: in accordance for fluorescence; suitable for fluorescence
• Empirical Formula (Hill Notation): C20H20N2O2 · HCl