methyl 3-amino-2-(benzyloxy)-5-methoxybenzoate hydrochloride

• ChemBase ID: 51354
• Molecular Formular: C16H18ClNO4
• Molecular Mass: 323.77142
• Monoisotopic Mass: 323.09243574
• SMILES: c1(c(c(cc(c1)OC)N)OCc1ccccc1)C(=O)OC.Cl
• Canonical SMILES: COc1cc(N)c(c(c1)C(=O)OC)OCc1ccccc1.Cl
• InChI: InChI=1S/C16H17NO4.ClH/c1-19-12-8-13(16(18)20-2)15(14(17)9-12)21-10-11-6-4-3-5-7-11;/h3-9H,10,17H2,1-2H3;1H
• InChIKey: DKPMOZMSPVJWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-(benzyloxy)-5-methoxybenzoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2-(benzyloxy)-5-methoxybenzoate hydrochloride
• Synonyms: Methyl 3-amino-2-(benzyloxy)-5-methoxybenzoate hydrochloride; 2-(Benzyloxy)-5-methoxy-3-(methoxycarbonyl)aniline; Methyl 3-amino-2-(benzyloxy)-5-methoxybenzoate hydrochloride 95+%

Database IDs

• MDL Number: MFCD16140354
• PubChem SID: 162056117
• PubChem CID: 49757534

CALCULATED PROPERTIES

• Acid pKa: 19.671848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5563507
• LogD (pH = 7.4): 2.55692
• Log P: 2.5569274
• Molar Refractivity: 80.3227 cm^3
• Polarizability: 30.520382 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%