methyl 3-amino-4-chloro-5-methoxybenzoate

• ChemBase ID: 51355
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: c1(c(cc(C(=O)OC)cc1OC)N)Cl
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1)N)Cl
• InChI: InChI=1S/C9H10ClNO3/c1-13-7-4-5(9(12)14-2)3-6(11)8(7)10/h3-4H,11H2,1-2H3
• InChIKey: XUOMUTYNGPAHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-chloro-5-methoxybenzoate
• IUPAC Traditional name: methyl 3-amino-4-chloro-5-methoxybenzoate
• Synonyms: 2-Chloro-3-methoxy-5-(methoxycarbonyl)aniline; Methyl 3-amino-4-chloro-5-methoxybenzoate 95+%; Methyl 3-amino-4-chloro-5-methoxybenzenecarboxylate

Database IDs

• CAS Number: 63603-10-1
• MDL Number: MFCD16140355
• PubChem SID: 162056118
• PubChem CID: 49757537

CALCULATED PROPERTIES

• Acid pKa: 18.965294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5941479
• LogD (pH = 7.4): 1.59417
• Log P: 1.5941702
• Molar Refractivity: 54.0517 cm^3
• Polarizability: 20.383791 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C

Safety Information

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

Product Information

• Purity: >95%