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

• ChemBase ID: 50783
• Molecular Formular: C16H18ClNO3
• Molecular Mass: 307.77202
• Monoisotopic Mass: 307.09752112
• SMILES: c1(c(c(cc(c1)C)N)OCc1ccccc1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cc(C)cc(c1OCc1ccccc1)N.Cl
• InChI: InChI=1S/C16H17NO3.ClH/c1-11-8-13(16(18)19-2)15(14(17)9-11)20-10-12-6-4-3-5-7-12;/h3-9H,10,17H2,1-2H3;1H
• InChIKey: FUWXHQPIDIIHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14560548
• PubChem SID: 162055546
• PubChem CID: 49757551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2253842
• LogD (pH = 7.4): 3.2279868
• Log P: 3.22802
• Molar Refractivity: 78.9007 cm^3
• Polarizability: 29.760567 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

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

Product Information

• Purity: >95%