methyl 3-amino-2,4-dimethylbenzoate

• ChemBase ID: 290116
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: COC(=O)c1c(C)c(N)c(C)cc1
• Canonical SMILES: COC(=O)c1ccc(c(c1C)N)C
• InChI: InChI=1S/C10H13NO2/c1-6-4-5-8(10(12)13-3)7(2)9(6)11/h4-5H,11H2,1-3H3
• InChIKey: VXCDYRLZDFQUCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2,4-dimethylbenzoate
• IUPAC Traditional name: methyl 3-amino-2,4-dimethylbenzoate
• Synonyms: Methyl 3-amino-2,4-dimethylbenzoate

Database IDs

• CAS Number: 24812-89-3
• MDL Number: MFCD22494937
• PubChem SID: 180675647
• PubChem CID: 66871802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1736956
• LogD (pH = 7.4): 2.1746278
• Log P: 2.1746397
• Molar Refractivity: 52.8661 cm^3
• Polarizability: 19.417446 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%