methyl 4-amino-5-chloro-2-methoxybenzoate

• ChemBase ID: 173262
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: c1(cc(c(cc1OC)N)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c(cc1OC)N
• InChI: InChI=1S/C9H10ClNO3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,11H2,1-2H3
• InChIKey: ALYQFGBPEGLBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-5-chloro-2-methoxybenzoate
• IUPAC Traditional name: methyl 4-amino-5-chloro-2-methoxybenzoate
• Synonyms: 3-Carbomethoxy-1-chloro-4-methoxyanaline; 4-Amino-5-chloro-2-methoxybenzoic Acid Methyl Ester; 4-Amino-5-chloro-o-anisic Acid Methyl Ester; Methyl 4-Amino-5-chloro-2-methoxybenzoate; Methyl 4-Amino-5-chloro-2-methoxybenzoate Hydrochloride; methyl 4-amino-5-chloro-2-methoxybenzoate

Database IDs

• CAS Number: 20896-27-9
• MDL Number: MFCD01034555
• PubChem SID: 164229172
• PubChem CID: 700493

CALCULATED PROPERTIES

• Acid pKa: 18.000456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.594156
• LogD (pH = 7.4): 1.5941701
• Log P: 1.5941702
• Molar Refractivity: 54.0517 cm^3
• Polarizability: 20.357439 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.996

Product Information

• Purity: 95%