methyl 2-amino-4-methylbenzoate

• ChemBase ID: 70421
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1c(cc(cc1)C)N)OC
• Canonical SMILES: COC(=O)c1ccc(cc1N)C
• InChI: InChI=1S/C9H11NO2/c1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5H,10H2,1-2H3
• InChIKey: VAQBJVZNPBNHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-methylbenzoate
• IUPAC Traditional name: methyl 2-amino-4-methylbenzoate
• Synonyms: Methyl 2-amino-4-methylbenzoate

Database IDs

• CAS Number: 18595-17-0
• MDL Number: MFCD09998260
• PubChem SID: 162036140
• PubChem CID: 11205965

CALCULATED PROPERTIES

• Acid pKa: 19.535707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3109117
• LogD (pH = 7.4): 2.3112144
• Log P: 2.3112183
• Molar Refractivity: 47.8249 cm^3
• Polarizability: 17.654797 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%